-
2
-
-
0242417008
-
Interactions with aromatic rings in chemical and biological recognition
-
Meyer, E.A.; Castellano, R.K.; Diederich, F. Interactions with aromatic rings in chemical and biological recognition. Angew. Chem., Int. Ed., 2003, 42, 1210-1250.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 1210-1250
-
-
Meyer, E.A.1
Castellano, R.K.2
Diederich, F.3
-
3
-
-
0034495733
-
Aromatic clusters: a determinant of thermal stability of thermophilic proteins
-
Kannan, N.; Vishveshwara, S. Aromatic clusters: a determinant of thermal stability of thermophilic proteins. Protein Eng., 2000, 13, 753-761.
-
(2000)
Protein Eng.
, vol.13
, pp. 753-761
-
-
Kannan, N.1
Vishveshwara, S.2
-
4
-
-
0011164114
-
Noncovalent interactions: a challenge for experiment and theory
-
Muller-Dethlefs, K.; Hobza, P. Noncovalent interactions: a challenge for experiment and theory. Chem. Rev., 2000, 100, 143-168.
-
(2000)
Chem. Rev.
, vol.100
, pp. 143-168
-
-
Muller-Dethlefs, K.1
Hobza, P.2
-
6
-
-
33847207462
-
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
-
Grimme, S.; Antony, J.; Schwabe, T.; Muck-Lichtenfeld, C. Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules. Org. Biomol. Chem., 2007, 5, 741-758.
-
(2007)
Org. Biomol. Chem.
, vol.5
, pp. 741-758
-
-
Grimme, S.1
Antony, J.2
Schwabe, T.3
Muck-Lichtenfeld, C.4
-
7
-
-
31044437519
-
The importance of inter-and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited
-
Grimme, S.; Diedrich, C.; Korth, M. The importance of inter-and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited. Angew. Chem. Int. Ed., 2006, 45, 625-629.
-
(2006)
Angew. Chem. Int. Ed.
, vol.45
, pp. 625-629
-
-
Grimme, S.1
Diedrich, C.2
Korth, M.3
-
8
-
-
33744950402
-
The world of non-covalent interactions
-
Hobza, P.; Zahradnik, R.; Muller-Dethlefs, K. The world of non-covalent interactions. Collect. Czech. Chem. Commun., 2006, 71, 443-531.
-
(2006)
Collect. Czech. Chem. Commun.
, vol.71
, pp. 443-531
-
-
Hobza, P.1
Zahradnik, R.2
Muller-Dethlefs, K.3
-
9
-
-
33646532075
-
Magnitude and physical origin of intermolecular interactions of aromatic molecules: recent progress of computational studies
-
Tsuzuki, S.; Uchimaru, T. Magnitude and physical origin of intermolecular interactions of aromatic molecules: recent progress of computational studies. Curr. Org. Chem., 2006, 10, 745-762.
-
(2006)
Curr. Org. Chem.
, vol.10
, pp. 745-762
-
-
Tsuzuki, S.1
Uchimaru, T.2
-
10
-
-
33749607747
-
High-accuracy quantum-mechanical studies of pi-pi interactions in benzene dimmers
-
Sinnokrot, M.O.; Sherrill, C.D. High-accuracy quantum-mechanical studies of pi-pi interactions in benzene dimmers. J. Phys. Chem. A, 2006, 110, 10656-10668.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10656-10668
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
12
-
-
84890021933
-
Calculation of small molecular interactions by differences of separate total energies: some procedures with reduced errors
-
Boys, S.F.; Bernardi, F. Calculation of small molecular interactions by differences of separate total energies: some procedures with reduced errors. Mol. Phys., 1970, 19, 553-566.
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
13
-
-
84986461296
-
Density functional theory and molecular clusters
-
Hobza, P.; Sponer, J.; Reschel, T. Density functional theory and molecular clusters. J. Comp. Chem., 1995, 16, 1315-1325.
-
(1995)
J. Comp. Chem.
, vol.16
, pp. 1315-1325
-
-
Hobza, P.1
Sponer, J.2
Reschel, T.3
-
14
-
-
37549004997
-
Can (semi) local density functional theory account for the London dispersion forces?
-
Kristyan, S.; Pulay, P. Can (semi) local density functional theory account for the London dispersion forces? Chem. Phys. Lett., 1994, 229, 175-180.
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 175-180
-
-
Kristyan, S.1
Pulay, P.2
-
15
-
-
33744470857
-
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
-
Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Phys. Chem. Chem. Phys., 2006, 8, 1985-1993.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985-1993
-
-
Jurecka, P.1
Sponer, J.2
Cerny, J.3
Hobza, P.4
-
16
-
-
33846595224
-
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
-
Jurecka, P.; Cerny, J.; Hobza, P.; Salahub, D.R. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J. Comp. Chem., 2007, 28, 555-569.
-
(2007)
J. Comp. Chem.
, vol.28
, pp. 555-569
-
-
Jurecka, P.1
Cerny, J.2
Hobza, P.3
Salahub, D.R.4
-
17
-
-
33751009904
-
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
-
Antony, J.; Grimme, S. Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules. Phys. Chem. Chem. Phys., 2006, 8, 5287-5293.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 5287-5293
-
-
Antony, J.1
Grimme, S.2
-
18
-
-
9944235885
-
Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations
-
Sinnokrot, M.O.; Sherrill, C.D. Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations. J. Phys. Chem. A, 2004, 108, 10200-10207.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 10200-10207
-
-
Sinnokrot, M.O.1
Sherrill, C.D.2
-
19
-
-
33751020889
-
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
-
Hill, J.G.; Platts, J.A.; Werner, H.J. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Phys. Chem. Chem. Phys., 2006, 8, 4072-4078.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 4072-4078
-
-
Hill, J.G.1
Platts, J.A.2
Werner, H.J.3
-
20
-
-
0038617502
-
Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel-and antiparallel-spin pair correlation energies
-
Grimme, S. Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel-and antiparallel-spin pair correlation energies. J. Chem. Phys., 2003, 118, 9095-9102.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 9095-9102
-
-
Grimme, S.1
-
21
-
-
10944242354
-
Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method
-
Goumans, T.P.M.; Ehlers, A.W.; Lammertsma, K.; Wurthwein, E.-U.; Grimme, S. Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method. Chem.-A Eur. J., 2004, 10, 6468-6475.
-
(2004)
Chem.-A Eur. J.
, vol.10
, pp. 6468-6475
-
-
Goumans, T.P.M.1
Ehlers, A.W.2
Lammertsma, K.3
Wurthwein, E.-U.4
Grimme, S.5
-
22
-
-
17044425000
-
Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods
-
Grimme, S. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods. J. Phys. Chem. A, 2005, 109, 3067-3077.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 3067-3077
-
-
Grimme, S.1
-
23
-
-
9144254001
-
Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods
-
Hyla-Kryspin, I.; Grimme, S. Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods. Organometallics, 2004, 23, 5581-5592.
-
(2004)
Organometallics
, vol.23
, pp. 5581-5592
-
-
Hyla-Kryspin, I.1
Grimme, S.2
-
24
-
-
33746307900
-
Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
-
Grimme, S. Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory. Angew. Chem. Int. Ed., 2006, 45, 4460-4464.
-
(2006)
Angew. Chem. Int. Ed.
, vol.45
, pp. 4460-4464
-
-
Grimme, S.1
-
25
-
-
3242880553
-
On the importance of electron correlation effects for the pi-pi interactions in cyclophanes
-
Grimme, S. On the importance of electron correlation effects for the pi-pi interactions in cyclophanes. Chem.-A Eur. J., 2004, 10, 3423-3429.
-
(2004)
Chem.-A Eur. J.
, vol.10
, pp. 3423-3429
-
-
Grimme, S.1
-
26
-
-
23944450616
-
Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine
-
Piacenza, M.; Grimme, S. Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine. Chem. Phys. Chem., 2005, 6, 1554-1558.
-
(2005)
Chem. Phys. Chem.
, vol.6
, pp. 1554-1558
-
-
Piacenza, M.1
Grimme, S.2
-
27
-
-
10844228090
-
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method
-
Jung, Y.; Lochan, R.C.; Dutoi, A.D.; Head-Gordon, M. Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. J. Chem. Phys., 2004, 121, 9793-9802.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 9793-9802
-
-
Jung, Y.1
Lochan, R.C.2
Dutoi, A.D.3
Head-Gordon, M.4
-
28
-
-
24944573530
-
Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions
-
Lochan, R.C.; Jung, Y.; Head-Gordon, M. Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions. J. Phys. Chem. A, 2005, 109, 7598-7605.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 7598-7605
-
-
Lochan, R.C.1
Jung, Y.2
Head-Gordon, M.3
-
29
-
-
33745172792
-
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
-
Jung, Y.; Head-Gordon, M. A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. Phys. Chem. Chem. Phys., 2006, 8, 2831-2840.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 2831-2840
-
-
Jung, Y.1
Head-Gordon, M.2
-
30
-
-
34250742182
-
Spin-component scaling methods for weak and stacking interactions
-
Hill, J.G.; Platts, J.A. Spin-component scaling methods for weak and stacking interactions. J. Chem. Theory Comput., 2007, 3, 80-85.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 80-85
-
-
Hill, J.G.1
Platts, J.A.2
-
31
-
-
34250734417
-
Is spin-component scaled second-order MøllerTimesNewRomanPSMT.0. 1Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?
-
Antony, J.; Grimme, S. Is spin-component scaled second-order MøllerTimesNewRomanPSMT.0.1Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules? J. Phys. Chem. A, 2007, 111, 4862-4868.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 4862-4868
-
-
Antony, J.1
Grimme, S.2
-
32
-
-
0035932162
-
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density functional theory-based treatment
-
Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density functional theory-based treatment. J. Chem. Phys., 2001, 114, 5149-5155.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 5149-5155
-
-
Elstner, M.1
Hobza, P.2
Frauenheim, T.3
Suhai, S.4
Kaxiras, E.5
-
33
-
-
1542779956
-
Self-consistent-charge density-functional tight-binding method for simulations of complex materinals properties
-
Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-consistent-charge density-functional tight-binding method for simulations of complex materinals properties. Phys. Rev. B, 1998, 58, 7260-7268.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
Suhai, S.7
Seifert, G.8
-
34
-
-
34547454290
-
Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems
-
Kubar, T.; Jurecka, P.; Cerny, J.; Rezac, J.; Otyepka, M.; Valds, H.; Hobza, P. Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems. J. Phys. Chem. A, 2007, 111, 5642-5647.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5642-5647
-
-
Kubar, T.1
Jurecka, P.2
Cerny, J.3
Rezac, J.4
Otyepka, M.5
Valds, H.6
Hobza, P.7
-
35
-
-
34250663391
-
On the nature of DNA-duplex stability
-
Rezac, J.; Hobza, P. On the nature of DNA-duplex stability. Chem.-A Eur. J., 2007, 13, 2983-2989.
-
(2007)
Chem.-A Eur. J.
, vol.13
, pp. 2983-2989
-
-
Rezac, J.1
Hobza, P.2
-
36
-
-
0035894174
-
The anticancer agent ellipticine on activation by cytochrome P450 forms covalent DNA adducts
-
Stiborova, M.; Bieler, C.A.; Wiessler, M.; Frei, E. The anticancer agent ellipticine on activation by cytochrome P450 forms covalent DNA adducts. Biochem. Pharmacol., 2001, 62, 1675-1684.
-
(2001)
Biochem. Pharmacol.
, vol.62
, pp. 1675-1684
-
-
Stiborova, M.1
Bieler, C.A.2
Wiessler, M.3
Frei, E.4
-
37
-
-
84962343677
-
Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum-chemical calculations and molecular mechanics simulations
-
Kubar, T.; Hanus, M.; Ryjacek, F.; Hobza, P. Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum-chemical calculations and molecular mechanics simulations. Chem. A Eur. J., 2006, 12, 280-290.
-
(2006)
Chem. A Eur. J.
, vol.12
, pp. 280-290
-
-
Kubar, T.1
Hanus, M.2
Ryjacek, F.3
Hobza, P.4
-
38
-
-
0031985318
-
Crystal structure of the CDK4/6 inhibitory protein p18INK4c provides insights into ankyrin-like repeat structure/function and tumor-derived p16INK4 mutations
-
Venkataramani, R.; Swaminathan, K.; Marmorstein, R. Crystal structure of the CDK4/6 inhibitory protein p18INK4c provides insights into ankyrin-like repeat structure/function and tumor-derived p16INK4 mutations. Nat. Struct. Biol., 1998, 5, 74-81.
-
(1998)
Nat. Struct. Biol.
, vol.5
, pp. 74-81
-
-
Venkataramani, R.1
Swaminathan, K.2
Marmorstein, R.3
-
39
-
-
33645669905
-
How the stabilization of INK4 tumor suppressor 3D structure evaluated by quantum-chemical and molecular mechanics calculations corresponds well with experimental results: interplay of association enthalpy, entropy, and solvation effects
-
Otyepka, M.; Sklenovsky, P.; Horinek, D.; Kubar, T.; Hobza, P. How the stabilization of INK4 tumor suppressor 3D structure evaluated by quantum-chemical and molecular mechanics calculations corresponds well with experimental results: interplay of association enthalpy, entropy, and solvation effects. J. Phys. Chem. B, 2006, 110, 4423-4429.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 4423-4429
-
-
Otyepka, M.1
Sklenovsky, P.2
Horinek, D.3
Kubar, T.4
Hobza, P.5
-
40
-
-
33847348446
-
Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides
-
Cerny, J.; Jurecka, P.; Hobza, P.; Valdes, H. Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides. J. Phys. Chem. A, 2007, 111, 1146-1154.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 1146-1154
-
-
Cerny, J.1
Jurecka, P.2
Hobza, P.3
Valdes, H.4
-
41
-
-
33645821707
-
Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: Ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum-chemical calculations
-
Valdes, H.; Reha, D.; Hobza, P. Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: Ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum-chemical calculations. J. Phys. Chem. B, 2006, 110, 6385-6396.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 6385-6396
-
-
Valdes, H.1
Reha, D.2
Hobza, P.3
-
42
-
-
0000657451
-
A simple but reliable method for the prediction of intermolecular potentials
-
Hepburn, J.; Scoles, G.; Penco, R. A simple but reliable method for the prediction of intermolecular potentials. Chem. Phys. Lett., 1975, 36, 451-456.
-
(1975)
Chem. Phys. Lett.
, vol.36
, pp. 451-456
-
-
Hepburn, J.1
Scoles, G.2
Penco, R.3
-
43
-
-
0001373611
-
Intermolecular forces in simple systems
-
Ahlrichs, R.; Penco, R.; Scoles, G. Intermolecular forces in simple systems. Chem. Phys., 1977, 19, 119-130.
-
(1977)
Chem. Phys.
, vol.19
, pp. 119-130
-
-
Ahlrichs, R.1
Penco, R.2
Scoles, G.3
-
44
-
-
34250817103
-
A new mixing of Hartree-Fock and local density-functional theories
-
(a) Becke, A.D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 1993, 98, 1372-1377.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
45
-
-
0345491105
-
Development of the Cole-Salvetti correlation energy formula into a functional of the electron density
-
(b) Lee, C.T.; Yang, W.T.; Parr, R.G. Development of the Cole-Salvetti correlation energy formula into a functional of the electron density. Phys. Rev. B, 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
46
-
-
18144405035
-
The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking
-
Cerny, J.; Hobza, P. The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. Phys. Chem. Chem. Phys., 2005, 7, 1624-1626.
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 1624-1626
-
-
Cerny, J.1
Hobza, P.2
-
48
-
-
0000763731
-
Ionic and covalent contributions to the hydrogen bond
-
Coulson, C.A.; Danielsson, U. Ionic and covalent contributions to the hydrogen bond. I. Ark. Fys., 1954, 8, 239-244.
-
(1954)
I. Ark. Fys.
, vol.8
, pp. 239-244
-
-
Coulson, C.A.1
Danielsson, U.2
-
49
-
-
0000763731
-
Ionic and covalent contributions to the hydrogen bond
-
Coulson, C.A.; Danielsson, U. Ionic and covalent contributions to the hydrogen bond. II. Ark. Fys., 1954, 8, 245-255.
-
(1954)
II. Ark. Fys.
, vol.8
, pp. 245-255
-
-
Coulson, C.A.1
Danielsson, U.2
-
50
-
-
0034718630
-
Towards an unified hydrogen-bond theory
-
Gilli, G.; Gilli, P. Towards an unified hydrogen-bond theory. J. Mol. Struct., 2000, 552, 1-15.
-
(2000)
J. Mol. Struct.
, vol.552
, pp. 1-15
-
-
Gilli, G.1
Gilli, P.2
-
51
-
-
33745208199
-
Outline of a transition-state hydrogen-bond theory
-
Gilli, P.; Bertolasi, V.; Pretto, L.; Gilli, G. Outline of a transition-state hydrogen-bond theory. J. Mol. Struct., 2006, 790, 40-49.
-
(2006)
J. Mol. Struct.
, vol.790
, pp. 40-49
-
-
Gilli, P.1
Bertolasi, V.2
Pretto, L.3
Gilli, G.4
-
56
-
-
10844235866
-
A density-functional study of the intermolecular interactions of benzene
-
Meijer, E.J.; Sprik, M. A density-functional study of the intermolecular interactions of benzene. J. Chem. Phys., 1996, 105, 8684-8689.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8684-8689
-
-
Meijer, E.J.1
Sprik, M.2
-
57
-
-
0000790755
-
Waals energies in density functional theory
-
Kohn, W.; Mier, Y.; Makarov, D.E. van der Waals energies in density functional theory. Phys. Rev. Lett., 1998, 80, 4153-4156.
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 4153-4156
-
-
Kohn, W.1
Mier, Y.2
van der Makarov, D.E.3
-
58
-
-
0001420035
-
Density-functional theory of the electronic structure of molecules
-
Parr, R.G.; Yang, W. Density-functional theory of the electronic structure of molecules. Annu. Rev. Phys. Chem., 1995, 46, 701-728.
-
(1995)
Annu. Rev. Phys. Chem.
, vol.46
, pp. 701-728
-
-
Parr, R.G.1
Yang, W.2
-
59
-
-
77249127120
-
Benchmark databases for nonbonded interactions and their use to test density functional theory
-
Zhao, Y.; Truhlar, D.G. Benchmark databases for nonbonded interactions and their use to test density functional theory. J. Chem. Theor. Comput., 2005, 1, 415-432.
-
(2005)
J. Chem. Theor. Comput.
, vol.1
, pp. 415-432
-
-
Zhao, Y.1
Truhlar, D.G.2
-
60
-
-
34249288385
-
Density functionals for noncovalent interaction energies of biological importance
-
Zhao, Y.; Truhlar, D.G. Density functionals for noncovalent interaction energies of biological importance. J. Chem. Theor. Comput., 2007, 3, 289-300.
-
(2007)
J. Chem. Theor. Comput.
, vol.3
, pp. 289-300
-
-
Zhao, Y.1
Truhlar, D.G.2
-
61
-
-
0001708891
-
On decomposition of second-order Møller-Plesset supermolecular interaction energy and basis set effects
-
Cybulski, S.M.; Chalasinski, G.; Moszynski, R. On decomposition of second-order Møller-Plesset supermolecular interaction energy and basis set effects. J. Chem. Phys., 1990, 92, 4357-4363.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 4357-4363
-
-
Cybulski, S.M.1
Chalasinski, G.2
Moszynski, R.3
-
63
-
-
0028693333
-
Ab initio studies of hydrogen bonds: the water dimer paradigm
-
Scheiner, S. Ab initio studies of hydrogen bonds: the water dimer paradigm. Annu. Rev. Phys. Chem. 1994, 45, 23-56.
-
(1994)
Annu. Rev. Phys. Chem.
, vol.45
, pp. 23-56
-
-
Scheiner, S.1
-
64
-
-
0000741841
-
A perturbational study of some hydrogen-bonded dimers
-
Langlet, J.; Caillet, J.; Caffarel, M. A perturbational study of some hydrogen-bonded dimers. J. Chem. Phys., 1995, 103, 8043-8057.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8043-8057
-
-
Langlet, J.1
Caillet, J.2
Caffarel, M.3
-
65
-
-
17744368503
-
On differences between hydrogen bonding and improper blue-shifting hydrogen bonding
-
Zierkiewicz, W.; Jurecka, P.; Hobza, P. On differences between hydrogen bonding and improper blue-shifting hydrogen bonding. Chem. Phys. Chem., 2005, 6, 609-617.
-
(2005)
Chem. Phys. Chem.
, vol.6
, pp. 609-617
-
-
Zierkiewicz, W.1
Jurecka, P.2
Hobza, P.3
-
66
-
-
36048996913
-
Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods
-
Boese, A.D.; Martin, J.M.L.; Klopper, W. Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods. J. Phys. Chem. A, 2007, 111, 11122-11133.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 11122-11133
-
-
Boese, A.D.1
Martin, J.M.L.2
Klopper, W.3
-
67
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
-
Zhao, Y.; Truhlar, D.G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 2008, 120, 215-241.
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
68
-
-
44849103041
-
Ab initio molecular dynamics using hybrid density functionals
-
Guidon, M.; Schiffmann, F.; Hutter, J.; VandeVondele, J. Ab initio molecular dynamics using hybrid density functionals. J. Chem. Phys., 2008, 128, 214104-214118.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 214104-214118
-
-
Guidon, M.1
Schiffmann, F.2
Hutter, J.3
VandeVondele, J.4
-
69
-
-
0031123703
-
From silicon to RNA: the coming of age of ab initio molecular dynamics
-
Parrinello, M. From silicon to RNA: the coming of age of ab initio molecular dynamics. Solid State Commun., 1997, 102, 107-120.
-
(1997)
Solid State Commun.
, vol.102
, pp. 107-120
-
-
Parrinello, M.1
-
70
-
-
0036051467
-
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
-
Colombo, M.C.; Guidoni, L.; Laio, A.; Magistrato, A.; Maurer, P.; Piana, S.; Rohrig, U.; Spiegel, K.; Sulpizi, M.; VandeVondele, J.; Zumstein, M.; Rothlisberger, U. Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions. Chimia, 2002, 56, 13-19.
-
(2002)
Chimia
, vol.56
, pp. 13-19
-
-
Colombo, M.C.1
Guidoni, L.2
Laio, A.3
Magistrato, A.4
Maurer, P.5
Piana, S.6
Rohrig, U.7
Spiegel, K.8
Sulpizi, M.9
VandeVondele, J.10
Zumstein, M.11
Rothlisberger, U.12
-
71
-
-
33748264793
-
Water adsorption on metal surfaces: a general picture from density functional theory studies
-
Meng, S.; Wang, E.G.; Gao, S. Water adsorption on metal surfaces: a general picture from density functional theory studies. Phys. Rev. B, 2004, 69, 195404-195416.
-
(2004)
Phys. Rev. B
, vol.69
, pp. 195404-195416
-
-
Meng, S.1
Wang, E.G.2
Gao, S.3
-
72
-
-
19644400832
-
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
-
von Lilienfeld, O.A.; Tavernelli, I.; Rothlisberger, U. Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Phys. Rev. Lett., 2004, 93, 153004-153007.
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 153004-153007
-
-
von Lilienfeld, O.A.1
Tavernelli, I.2
Rothlisberger, U.3
-
73
-
-
34347390658
-
Library of dispersion-corrected atomcentered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
-
Lin, I.-C.; Coutinho-Neto, M.D.; Felsenheimer, C.; von Lilienfeld, O.A.; Tavernelli, I.; Rothlisberger, U. Library of dispersion-corrected atomcentered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr. Phys. Rev. B, 2007, 75, 205131-205135.
-
(2007)
Phys. Rev. B
, vol.75
, pp. 205131-205135
-
-
Lin, I.-C.1
Coutinho-Neto, M.D.2
Felsenheimer, C.3
von Lilienfeld, O.A.4
Tavernelli, I.5
Rothlisberger, U.6
-
74
-
-
44349084192
-
Atom-centered potentials to describe dispersion forces in density functional theory
-
Lin, I.-C.; Rothlisberger, U. Atom-centered potentials to describe dispersion forces in density functional theory. Chimia, 2008, 62, 231-234.
-
(2008)
Chimia
, vol.62
, pp. 231-234
-
-
Lin, I.-C.1
Rothlisberger, U.2
-
75
-
-
61449229808
-
Accurate DFT descriptions for weak interactions of molecules containing sulfur
-
Aeberhard, P.C.; Arey, J.S.; Lin, I.-C.; Rothlisberger, U. Accurate DFT descriptions for weak interactions of molecules containing sulfur. J. Chem. Theor. Comput., 2009, 5, 23-28.
-
(2009)
J. Chem. Theor. Comput.
, vol.5
, pp. 23-28
-
-
Aeberhard, P.C.1
Arey, J.S.2
Lin, I.-C.3
Rothlisberger, U.4
-
76
-
-
59249096225
-
Multicenter-type corrections to standard DFT exchange and correlation functionals
-
Tavernelli, I.; Lin, I.-C.; Rothlisberger, U. Multicenter-type corrections to standard DFT exchange and correlation functionals. Phys. Rev. B, 2009, 79, 045106-045110.
-
(2009)
Phys. Rev. B
, vol.79
, pp. 045106-045110
-
-
Tavernelli, I.1
Lin, I.-C.2
Rothlisberger, U.3
-
77
-
-
25044455217
-
MP2 energy evaluation by direct methods
-
Head-Gordon, M.; Pople, J.A.; Frisch, M.J. MP2 energy evaluation by direct methods. Chem. Phys. Lett., 1988, 153, 503-506.
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503-506
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
78
-
-
0011682081
-
Quadratic configuration interaction. A general technique for determining electron correlation energies
-
Pople, J.A.; Head-Gordon, M.; Raghavachari, K. Quadratic configuration interaction. A general technique for determining electron correlation energies. J. Chem. Phys., 1987, 87, 5968-5975.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968-5975
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
79
-
-
33344455992
-
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
-
von Lilienfeld, O.A.; Tavernelli, I.; Rothlisberger, U. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Phys. Rev. B, 2005, 71, 195119-195125.
-
(2005)
Phys. Rev. B
, vol.71
, pp. 195119-195125
-
-
von Lilienfeld, O.A.1
Tavernelli, I.2
Rothlisberger, U.3
-
80
-
-
38349153878
-
Predicting noncovalent interactions between aromatic biomolecules with london-dispersion-corrected DFT
-
Lin, I.-C.; von Lilienfeld, O.A.; Coutinho-Neto, M.D.; Tavernelli, I.; Rothlisberger, U. Predicting noncovalent interactions between aromatic biomolecules with london-dispersion-corrected DFT. J. Phys. Chem. B, 2007, 111, 14346-14354.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 14346-14354
-
-
Lin, I.-C.1
von Lilienfeld, O.A.2
Coutinho-Neto, M.D.3
Tavernelli, I.4
Rothlisberger, U.5
-
81
-
-
35948931421
-
Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
-
Tapavicza, E.; Lin, I.-C.; von Lilienfeld, O.A.; Tavernelli, I.; Coutinho-Neto, M.D.; Rothlisberger, U. Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory. J. Chem. Theor. Comput., 2007, 3, 1673-1679.
-
(2007)
J. Chem. Theor. Comput.
, vol.3
, pp. 1673-1679
-
-
Tapavicza, E.1
Lin, I.-C.2
von Lilienfeld, O.A.3
Tavernelli, I.4
Coutinho-Neto, M.D.5
Rothlisberger, U.6
-
82
-
-
43449091558
-
Describing weak interactions of biomolecules with dispersion-corrected density functional theory
-
Lin, I.-C.; Rothlisberger, U. Describing weak interactions of biomolecules with dispersion-corrected density functional theory. Phys. Chem. Chem. Phys. 2008, 10, 2730-2734.
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2730-2734
-
-
Lin, I.-C.1
Rothlisberger, U.2
-
83
-
-
62149089166
-
Importance of van der Waals interactions in liquid water
-
Lin, I.-C.; Seitsonen, A.P.; Tavernelli, I.; Coutinho-Neto, M. D.; Rothlisberger, U. Importance of van der Waals interactions in liquid water. J. Phys. Chem. B, 2009, 113, 1127-1131.
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 1127-1131
-
-
Lin, I.-C.1
Seitsonen, A.P.2
Tavernelli, I.3
Coutinho-Neto, M.D.4
Rothlisberger, U.5
-
84
-
-
65249162952
-
Hydrogen bonding described using dispersion-corrected density functional theory
-
Arey, J.S.; Aeberhard, P.C.; Lin, I-C.; Rothlisberger, U. Hydrogen bonding described using dispersion-corrected density functional theory. J. Phys. Chem. B, 2009, 113, 4726-4732.
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 4726-4732
-
-
Arey, J.S.1
Aeberhard, P.C.2
Lin, I.-C.3
Rothlisberger, U.4
-
85
-
-
0000965687
-
Structure, energetics, and dynamics of the nucleic acid base pairs: nonempirical ab initio calculations
-
Hobza, P.; Sponer, J. Structure, energetics, and dynamics of the nucleic acid base pairs: nonempirical ab initio calculations. Chem. Rev., 1999, 99, 3247-3276.
-
(1999)
Chem. Rev.
, vol.99
, pp. 3247-3276
-
-
Hobza, P.1
Sponer, J.2
-
86
-
-
0002594455
-
Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases
-
Sponer, J.; Leszczynski, J.; Hobza, P. Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers, 2001, 61, 3-31.
-
(2001)
Biopolymers
, vol.61
, pp. 3-31
-
-
Sponer, J.1
Leszczynski, J.2
Hobza, P.3
-
87
-
-
1642473993
-
Molecular interactions of nucleic acid bases. A review of quantum-chemical studies
-
Sponer, J.; Hobza, P. Molecular interactions of nucleic acid bases. A review of quantum-chemical studies. Collect. Czech. Chem. Commun., 2003, 68, 2231-2282.
-
(2003)
Collect. Czech. Chem. Commun.
, vol.68
, pp. 2231-2282
-
-
Sponer, J.1
Hobza, P.2
-
88
-
-
0030873459
-
Molecular dynamics simulations of the d(T-A-T) triple helix
-
Shields, G.C.; Laughton, C.A.; Orozco, M. Molecular dynamics simulations of the d(T-A-T) triple helix. J. Am. Chem. Soc., 1997, 119, 7463-7469.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 7463-7469
-
-
Shields, G.C.1
Laughton, C.A.2
Orozco, M.3
-
89
-
-
0031270079
-
Structure and stability of DNA base trimers: an electrostatic approach
-
Pundlik, S.S.; Gadre, S.R. Structure and stability of DNA base trimers: an electrostatic approach. J. Phys. Chem. B, 1997, 101, 9657-9662.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9657-9662
-
-
Pundlik, S.S.1
Gadre, S.R.2
-
90
-
-
0037426860
-
DNA triplexes: a study of their hydrogen bonds
-
Peters, M.; Rozas, I.; Alkorta, I.; Elguero, J. DNA triplexes: a study of their hydrogen bonds. J. Phys. Chem. B, 2003, 107, 323-330.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 323-330
-
-
Peters, M.1
Rozas, I.2
Alkorta, I.3
Elguero, J.4
-
91
-
-
14844303950
-
Which base triplet stabilizes triple helix? Ab initio SCF and density functional methods of calculations on some base triplets
-
Medhi, C.; Parajuli, R. Which base triplet stabilizes triple helix? Ab initio SCF and density functional methods of calculations on some base triplets. J. Mol. Struct. (THEOCHEM), 2005, 717, 59-66.
-
(2005)
J. Mol. Struct. (THEOCHEM)
, vol.717
, pp. 59-66
-
-
Medhi, C.1
Parajuli, R.2
-
92
-
-
0001005553
-
The specific solvation effects on the structures and properties of adenine-uracil complexes: a theoretical ab initio study
-
Zhanpeisov, N.U.; Leszczynski, J. The specific solvation effects on the structures and properties of adenine-uracil complexes: a theoretical ab initio study. J. Phys. Chem. A, 1998, 102, 6167-6172.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 6167-6172
-
-
Zhanpeisov, N.U.1
Leszczynski, J.2
-
93
-
-
0036398903
-
Ab initio studies on the H-bonding of hypoxanthine and DNA bases
-
Paragi, B.; Palinko, I.; Van Alsenoy, C.; Gyemant, I.K.; Penke, B.; Timar, Z. Ab initio studies on the H-bonding of hypoxanthine and DNA bases. New J. Chem., 2002, 26, 1503-1506.
-
(2002)
New J. Chem.
, vol.26
, pp. 1503-1506
-
-
Paragi, B.1
Palinko, I.2
Van Alsenoy, C.3
Gyemant, I.K.4
Penke, B.5
Timar, Z.6
-
94
-
-
0142040148
-
Striving to understand the properties of universal nucleobases: a computational study of azole carboxamides
-
LaPointe, S.M.; Wetmore, S.D. Striving to understand the properties of universal nucleobases: a computational study of azole carboxamides. J. Phys. Chem. A, 2003, 107, 7900-7910.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 7900-7910
-
-
LaPointe, S.M.1
Wetmore, S.D.2
-
95
-
-
7744230597
-
Optimization of interstrand hydrophobic packing interactions within unnatural base pairs
-
Matsuda, S.; Romesberg, F.E. Optimization of interstrand hydrophobic packing interactions within unnatural base pairs. J. Am. Chem. Soc., 2004, 126, 14419-14427.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 14419-14427
-
-
Matsuda, S.1
Romesberg, F.E.2
-
96
-
-
10344253790
-
The degenerate properties of modified purine and pyrimidine DNA bases: a density functional study
-
LaPointe, S.M.; Wheaton, C.A.; Wetmore, S.D. The degenerate properties of modified purine and pyrimidine DNA bases: a density functional study. Chem. Phys. Lett., 2004, 400, 487-493.
-
(2004)
Chem. Phys. Lett.
, vol.400
, pp. 487-493
-
-
LaPointe, S.M.1
Wheaton, C.A.2
Wetmore, S.D.3
-
97
-
-
19744369336
-
Characterization of the binding interactions between a unique class of modified purines and natural nucleobases
-
LaPointe, S.M.; Wetmore, S.D. Characterization of the binding interactions between a unique class of modified purines and natural nucleobases. Chem. Phys. Lett., 2005, 408, 322-328.
-
(2005)
Chem. Phys. Lett.
, vol.408
, pp. 322-328
-
-
LaPointe, S.M.1
Wetmore, S.D.2
-
98
-
-
14844354530
-
A combined computational and experimental study of the hydrogen-bonded dimers of xanthine and hypoxanthine
-
Hupp, T.; Sturm, C.; Janke, E.M.B.; Cabre, M.P.; Weisz, K.; Engels, B. A combined computational and experimental study of the hydrogen-bonded dimers of xanthine and hypoxanthine. J. Phys. Chem. A, 2005, 109, 1703-1712.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 1703-1712
-
-
Hupp, T.1
Sturm, C.2
Janke, E.M.B.3
Cabre, M.P.4
Weisz, K.5
Engels, B.6
-
99
-
-
84962460787
-
Syntheses, pi-stacking interactions and base-pairings of uracil pyridinium salts and uracilyl betaines with nucleobases
-
Schmidt, A.; Lindner, A.; Nieger, M.; Ruiz-Delgado, M.D.; Ramirez, F.J. Syntheses, pi-stacking interactions and base-pairings of uracil pyridinium salts and uracilyl betaines with nucleobases. Org. Biomol. Chem., 2006, 4, 3056-3066.
-
(2006)
Org. Biomol. Chem.
, vol.4
, pp. 3056-3066
-
-
Schmidt, A.1
Lindner, A.2
Nieger, M.3
Ruiz-Delgado, M.D.4
Ramirez, F.J.5
-
100
-
-
33744728708
-
Flexible 5-guanidino-4-nitroimidazole DNA lesions: structures and thermodynamics
-
Jia, L.; Shafirovich, V.; Shapiro, R.; Geacintov, N.E.; Broyde, S. Flexible 5-guanidino-4-nitroimidazole DNA lesions: structures and thermodynamics. Biochemistry, 2006, 45, 6644-6655.
-
(2006)
Biochemistry
, vol.45
, pp. 6644-6655
-
-
Jia, L.1
Shafirovich, V.2
Shapiro, R.3
Geacintov, N.E.4
Broyde, S.5
-
101
-
-
0029167904
-
H-bonded and stacked DNA base pairs: cytosine dimer. An ab initio second-order Moeller-Plesset study
-
Hobza, P.; Sponer, J.; Polasek, M. H-bonded and stacked DNA base pairs: cytosine dimer. An ab initio second-order Moeller-Plesset study. J. Am. Chem. Soc., 1995, 117, 792-798.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 792-798
-
-
Hobza, P.1
Sponer, J.2
Polasek, M.3
-
102
-
-
0031553237
-
Thioguanine and thiouracil: hydrogen-bonding and stacking properties
-
Sponer, J.; Leszczynski, J.; Hobza, P. Thioguanine and thiouracil: hydrogen-bonding and stacking properties. J. Phys. Chem. A, 1997, 101, 9489-9495.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 9489-9495
-
-
Sponer, J.1
Leszczynski, J.2
Hobza, P.3
-
103
-
-
0031581977
-
MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking
-
Sponer, J.; Hobza, P. MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking. Chem. Phys. Lett., 1997, 267, 263-270.
-
(1997)
Chem. Phys. Lett.
, vol.267
, pp. 263-270
-
-
Sponer, J.1
Hobza, P.2
-
104
-
-
0000259941
-
Uracil dimer: potential energy and free energy surfaces. Ab initio beyond Hartree Fock and empirical potential studies
-
Kratochvil, M.; Engkvist, O.; Sponer, J.; Jungwirth, P.; Hobza, P. Uracil dimer: potential energy and free energy surfaces. Ab initio beyond Hartree Fock and empirical potential studies. J. Phys. Chem. A, 1998, 102, 6921-6926.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 6921-6926
-
-
Kratochvil, M.1
Engkvist, O.2
Sponer, J.3
Jungwirth, P.4
Hobza, P.5
-
105
-
-
0035955529
-
Hydrogen bonding, stacking and cation binding of DNA bases
-
Sponer, J.V.; Leszczynski, J.; Hobza, P. Hydrogen bonding, stacking and cation binding of DNA bases. J. Mol. Struct. (THEOCHEM), 2001, 573, 43-53.
-
(2001)
J. Mol. Struct. (THEOCHEM)
, vol.573
, pp. 43-53
-
-
Sponer, J.V.1
Leszczynski, J.2
Hobza, P.3
-
106
-
-
0348110653
-
True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine-cytosine, adenine-thymine, and their 9-and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment
-
Jurecka, P.; Hobza, P. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine-cytosine, adenine-thymine, and their 9-and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment. J. Am. Chem. Soc., 2003, 125, 15608-15613.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 15608-15613
-
-
Jurecka, P.1
Hobza, P.2
-
107
-
-
4043137165
-
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs
-
Sponer, J.; Jurecka, P.; Hobza, P. Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. J. Am. Chem. Soc., 2004, 126, 10142-10151.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 10142-10151
-
-
Sponer, J.1
Jurecka, P.2
Hobza, P.3
-
109
-
-
14544274054
-
Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: complete basis set calculations at the MP2 and CCSD(T) levels
-
Dabkowska, I.; Gonzalez, H.V.; Jurecka, P.; Hobza, P. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: complete basis set calculations at the MP2 and CCSD(T) levels. J. Phys. Chem. A, 2005, 109, 1131-1136.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 1131-1136
-
-
Dabkowska, I.1
Gonzalez, H.V.2
Jurecka, P.3
Hobza, P.4
-
110
-
-
28844475110
-
The MP2 quantum chemistry study on the local minima of guanine stacked with all four nucleic acid bases in conformations corresponding to mean B-DNA
-
Cysewski, P.; Czyznikowska-Balcerak, Z. The MP2 quantum chemistry study on the local minima of guanine stacked with all four nucleic acid bases in conformations corresponding to mean B-DNA. J. Mol. Struct. (THEO-CHEM), 2005, 757, 29-36.
-
(2005)
J. Mol. Struct. (THEO-CHEM)
, vol.757
, pp. 29-36
-
-
Cysewski, P.1
Czyznikowska-Balcerak, Z.2
-
111
-
-
33744470857
-
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
-
Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Phys. Chem. Chem. Phys., 2006, 8, 1985-1993.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985-1993
-
-
Jurecka, P.1
Sponer, J.2
Cerny, J.3
Hobza, P.4
-
112
-
-
33645326510
-
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps
-
Sponer, J.; Jurecka, P.; Marchan, I.; Luque, F.J.; Orozco, M.; Hobza, P. Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chem.-A Eur. J. 2006, 12, 2854-2865.
-
(2006)
Chem. A Eur. J.
, vol.12
, pp. 2854-2865
-
-
Sponer, J.1
Jurecka, P.2
Marchan, I.3
Luque, F.J.4
Orozco, M.5
Hobza, P.6
-
113
-
-
32944466590
-
Potential energy surfaces of the microhydrated guanine-cytosine base pair and its methylated analogue
-
Zendlova, L.; Hobza, P.; Kabelac, M. Potential energy surfaces of the microhydrated guanine-cytosine base pair and its methylated analogue. Chem. Phys. Chem., 2006, 7, 439-447.
-
(2006)
Chem. Phys. Chem.
, vol.7
, pp. 439-447
-
-
Zendlova, L.1
Hobza, P.2
Kabelac, M.3
-
114
-
-
33748621478
-
Nature of nucleic acid base stacking: nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and h-bonded base pairs
-
Sponer, J.; Leszczynski, J.; Hobza, P. Nature of nucleic acid base stacking: nonempirical ab initio and empirical potential characterization of 10 stacked base dimers. Comparison of stacked and h-bonded base pairs. J. Phys. Chem., 1996, 100, 5590-5596.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5590-5596
-
-
Sponer, J.1
Leszczynski, J.2
Hobza, P.3
-
115
-
-
0031556948
-
DNA base-stacking interactions: a comparison of theoretical calculations with oligonucleotide X-ray crystal structures
-
Hunter, C.A.; Lu, X.J. DNA base-stacking interactions: a comparison of theoretical calculations with oligonucleotide X-ray crystal structures. J. Mol. Biol., 1997, 265, 603-619.
-
(1997)
J. Mol. Biol.
, vol.265
, pp. 603-619
-
-
Hunter, C.A.1
Lu, X.J.2
-
116
-
-
0030905954
-
Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study
-
Sponer, J.; Gabb, H.A.; Leszczynski, J.; Hobza, P. Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study. Biophys. J., 1997, 73, 76-87.
-
(1997)
Biophys. J.
, vol.73
, pp. 76-87
-
-
Sponer, J.1
Gabb, H.A.2
Leszczynski, J.3
Hobza, P.4
-
117
-
-
0001554001
-
Ab initio study of stacking interactions in A-and B-DNA
-
Alhambra, C.; Luque, F.J.; Gago, F.; Orozco, M. Ab initio study of stacking interactions in A-and B-DNA. J. Phys. Chem. B, 1997, 101, 3846-3853.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 3846-3853
-
-
Alhambra, C.1
Luque, F.J.2
Gago, F.3
Orozco, M.4
-
118
-
-
0034672031
-
2 B-A intermediate crystal structure
-
2 B-A intermediate crystal structure. Nucleic Acids Res., 2000, 28, 4893-4902.
-
(2000)
Nucleic Acids Res
, vol.28
, pp. 4893-4902
-
-
Sponer, J.1
Florian, J.2
Ng, H.L.3
Sponer, J.E.4
Spackova, N.5
-
119
-
-
0037010001
-
Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations
-
Hobza, P.; Sponer, J. Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations. J. Am. Chem. Soc. 2002, 124, 11802-11808.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 11802-11808
-
-
Hobza, P.1
Sponer, J.2
-
120
-
-
0037129480
-
Accurate structures and binding energies for stacked uracil dimers
-
Leininger, M.L.; Nielsen, I.M.B.; Colvin, M.E.; Janssen, C.L. Accurate structures and binding energies for stacked uracil dimers. J. Phys. Chem. A, 2002, 106, 3850-3854.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 3850-3854
-
-
Leininger, M.L.1
Nielsen, I.M.B.2
Colvin, M.E.3
Janssen, C.L.4
-
121
-
-
0242559091
-
Interaction energies in stacked DNA bases? How important are electrostatics?
-
Hill, G.; Forde, G.; Hill, N.; Lester, W.A.; Sokalski, W.A.; Leszczynski, J. Interaction energies in stacked DNA bases? How important are electrostatics? Chem. Phys. Lett., 2003, 381, 729-732.
-
(2003)
Chem. Phys. Lett.
, vol.381
, pp. 729-732
-
-
Hill, G.1
Forde, G.2
Hill, N.3
Lester, W.A.4
Sokalski, W.A.5
Leszczynski, J.6
-
122
-
-
22844442432
-
How well can new-generation density functional methods describe stacking interactions in biological systems? Phys
-
Zhao, Y.; Truhlar, D.G. How well can new-generation density functional methods describe stacking interactions in biological systems? Phys. Chem. Chem. Phys. 2005, 7, 2701-2705.
-
(2005)
Chem. Chem. Phys.
, vol.7
, pp. 2701-2705
-
-
Zhao, Y.1
Truhlar, D.G.2
-
123
-
-
18844390739
-
Computational evaluation of intermolecular interactions of a universal base 3-nitropyrrole in stacked dimers and DNA duplexes
-
Seio, K.; Ukawa, H.; Shohda, K.; Sekine, M. Computational evaluation of intermolecular interactions of a universal base 3-nitropyrrole in stacked dimers and DNA duplexes. J. Biomol. Struct. Dyn., 2005, 22, 735-746.
-
(2005)
J. Biomol. Struct. Dyn.
, vol.22
, pp. 735-746
-
-
Seio, K.1
Ukawa, H.2
Shohda, K.3
Sekine, M.4
-
124
-
-
33747771711
-
Nitrosub-stituted aromatic molecules as universal nucleobases: computational analysis of stacking interactions
-
Wheaton, C.A.; Dobrowolski, S.D.; Millen, A.L.; Wetmore, S.D. Nitrosub-stituted aromatic molecules as universal nucleobases: computational analysis of stacking interactions. Chem. Phys. Lett., 2006, 428, 157-166.
-
(2006)
Chem. Phys. Lett.
, vol.428
, pp. 157-166
-
-
Wheaton, C.A.1
Dobrowolski, S.D.2
Millen, A.L.3
Wetmore, S.D.4
-
125
-
-
84962429270
-
Benzoderivatives of nucleic acid bases as modified DNA building blocks
-
Huertas, O.; Blas, J.R.; Soteras, I.; Orozco, M.; Luque, F.J. Benzoderivatives of nucleic acid bases as modified DNA building blocks. J. Phys. Chem. A, 2006, 110, 510-518.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 510-518
-
-
Huertas, O.1
Blas, J.R.2
Soteras, I.3
Orozco, M.4
Luque, F.J.5
-
126
-
-
0346947348
-
Effects of hydrogen bonding on the acidity of uracil
-
Di Laudo, M.; Whittleton, S.R.; Wetmore, S.D. Effects of hydrogen bonding on the acidity of uracil. J. Phys. Chem. A, 2003, 107, 10406-10413.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 10406-10413
-
-
Di Laudo, M.1
Whittleton, S.R.2
Wetmore, S.D.3
-
127
-
-
4944248669
-
Effects of hydrogen bonding on the acidity of uracil derivatives
-
Whittleton, S.R.; Hunter, K.C.; Wetmore, S.D. Effects of hydrogen bonding on the acidity of uracil derivatives. J. Phys. Chem. A, 2004, 108, 7709-7718.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 7709-7718
-
-
Whittleton, S.R.1
Hunter, K.C.2
Wetmore, S.D.3
-
128
-
-
27744502063
-
The hydrogen bonding properties of cytosine: a computational study of cytosine complexed with hydrogen fluoride, water, and ammonia
-
Hunter, K.C.; Rutledge, L.R.; Wetmore, S.D. The hydrogen bonding properties of cytosine: a computational study of cytosine complexed with hydrogen fluoride, water, and ammonia. J. Phys. Chem. A, 2005, 109, 9554-9562.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 9554-9562
-
-
Hunter, K.C.1
Rutledge, L.R.2
Wetmore, S.D.3
-
129
-
-
33646121271
-
Hydrogen-bonding between cytosine and water: computational evidence for a ring-opened complex
-
Hunter, K.C.; Wetmore, S.D. Hydrogen-bonding between cytosine and water: computational evidence for a ring-opened complex. Chem. Phys. Lett., 2006, 422, 500-506.
-
(2006)
Chem. Phys. Lett.
, vol.422
, pp. 500-506
-
-
Hunter, K.C.1
Wetmore, S.D.2
-
130
-
-
23144459575
-
Effects of hydrogen bonding on the acidity of adenine, guanine, and their 8-oxo derivatives
-
McConnell, T.L.; Wheaton, C.A.; Hunter, K.C.; Wetmore, S.D. Effects of hydrogen bonding on the acidity of adenine, guanine, and their 8-oxo derivatives. J. Phys. Chem. A, 2005, 109, 6351-6362.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6351-6362
-
-
McConnell, T.L.1
Wheaton, C.A.2
Hunter, K.C.3
Wetmore, S.D.4
-
131
-
-
0001156053
-
Dipole-bound electron attachment to uracil water complexes. Theoretical ab initio study
-
Smets, J.; McCarthy, W.J.; Adamowicz, L. Dipole-bound electron attachment to uracil water complexes. Theoretical ab initio study. J. Phys. Chem., 1996, 100, 14655-14660.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 14655-14660
-
-
Smets, J.1
McCarthy, W.J.2
Adamowicz, L.3
-
132
-
-
33751172346
-
Protonation and deprotonation energies of uracil: implications for the uracil-water complex
-
Nguyen, M.T.; Chandra, A.K.; Zeegers-Huyskens, T. Protonation and deprotonation energies of uracil: implications for the uracil-water complex. J. Chem. Soc., Faraday Trans., 1998, 94, 1277-1280.
-
(1998)
J. Chem. Soc., Faraday Trans.
, vol.94
, pp. 1277-1280
-
-
Nguyen, M.T.1
Chandra, A.K.2
Zeegers-Huyskens, T.3
-
133
-
-
0035972669
-
Analysis of uracil hydration by means of vibrational spectroscopy and density functional calculations
-
Gaigeot, M.P.; Kadri, C.; Ghomi, M. Analysis of uracil hydration by means of vibrational spectroscopy and density functional calculations. J. Mol. Struct., 2001, 565-566, 469-473.
-
(2001)
J. Mol. Struct.
, pp. 565-566
-
-
Gaigeot, M.P.1
Kadri, C.2
Ghomi, M.3
-
134
-
-
0037070474
-
Theoretical study on protonated and deprotonated 5-substituted uracil derivatives and their complexes with water
-
Chandra, A.K.; Uchimaru, T.; Zeegers-Huyskens, T. Theoretical study on protonated and deprotonated 5-substituted uracil derivatives and their complexes with water. J. Mol. Struct. (THEOCHEM), 2002, 605, 213-220.
-
(2002)
J. Mol. Struct. (THEOCHEM)
, vol.605
, pp. 213-220
-
-
Chandra, A.K.1
Uchimaru, T.2
Zeegers-Huyskens, T.3
-
135
-
-
18844401860
-
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine
-
Rejnek, J.; Hanus, M.; Labelac, M.; Ryjacek, F.; Hobza, P. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine. Phys. Chem. Chem. Phys., 2005, 7, 2006-2017.
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 2006-2017
-
-
Rejnek, J.1
Hanus, M.2
Labelac, M.3
Ryjacek, F.4
Hobza, P.5
-
136
-
-
0001632592
-
Theoretical investigations of proton transfer reactions in a hydrogen bonded complex of cytosine with water
-
Sobolewski, A.; Adamowicz, L. Theoretical investigations of proton transfer reactions in a hydrogen bonded complex of cytosine with water. J. Chem. Phys., 1995, 102, 5708-5718.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5708-5718
-
-
Sobolewski, A.1
Adamowicz, L.2
-
138
-
-
0000045103
-
Calculations and characterization of the electronic spectra of DNA bases based on ab initio MP2 geometries of different tautomeric forms
-
Broo, A.; Holmen, A. Calculations and characterization of the electronic spectra of DNA bases based on ab initio MP2 geometries of different tautomeric forms. J. Phys. Chem. A, 1997, 101, 3589-3600.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3589-3600
-
-
Broo, A.1
Holmen, A.2
-
139
-
-
3342947728
-
Intramolecular proton transfer in monohydrated tautomers of cytosine: an ab initio post-Hartree-Fock study
-
Gorb, L.; Leszczynski, J. Intramolecular proton transfer in monohydrated tautomers of cytosine: an ab initio post-Hartree-Fock study. Int. J. Quantum Chem., 1998, 70, 855-862.
-
(1998)
Int. J. Quantum Chem.
, vol.70
, pp. 855-862
-
-
Gorb, L.1
Leszczynski, J.2
-
140
-
-
0033578609
-
A theoretical investigation of tautomeric equilibria and proton transfer in isolated and monohydrated cytosine and isocytosine molecules
-
Gorb, L.; Podolyan, Y.; Leszczynski, J. A theoretical investigation of tautomeric equilibria and proton transfer in isolated and monohydrated cytosine and isocytosine molecules. J. Mol. Struct. (THEOCHEM), 1999, 487, 47-55.
-
(1999)
J. Mol. Struct. (THEOCHEM)
, vol.487
, pp. 47-55
-
-
Gorb, L.1
Podolyan, Y.2
Leszczynski, J.3
-
141
-
-
84962406601
-
Hydration of cytosine using combined discrete/SCRF models: influence of the number of discrete solvent molecules
-
Aleman, C. Hydration of cytosine using combined discrete/SCRF models: influence of the number of discrete solvent molecules. Chem. Phys., 1999, 244, 151-162.
-
(1999)
Chem. Phys.
, vol.244
, pp. 151-162
-
-
Aleman, C.1
-
142
-
-
84962394100
-
Solvation of cytosine and thymine using a combined discrete/SCRF model
-
Aleman, C. Solvation of cytosine and thymine using a combined discrete/SCRF model. Chem. Phys. Lett., 1999, 302, 461-470.
-
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 461-470
-
-
Aleman, C.1
-
143
-
-
0034728483
-
Theoretical study of the protonation and deprotonation of cytosine. Implications for the interaction of cytosine with water
-
Chandra, A.K.; Nguyen, M.T.; Zeegers-Huyskens, T. Theoretical study of the protonation and deprotonation of cytosine. Implications for the interaction of cytosine with water. J. Mol. Struct., 2000, 519, 1-11.
-
(2000)
J. Mol. Struct.
, vol.519
, pp. 1-11
-
-
Chandra, A.K.1
Nguyen, M.T.2
Zeegers-Huyskens, T.3
-
144
-
-
0034654078
-
2
-
van Mourik, T.; Benoit, D.M.; Price, S.L.; Clary, D.C. Ab initio and diffusion Monte Carlo study of uracil-water, thymine-water, cytosine-water, and cytosine-(water)2. Phys. Chem. Chem. Phys., 2000, 2, 1281-1290.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 1281-1290
-
-
van Mourik, T.1
Benoit, D.M.2
Price, S.L.3
Clary, D.C.4
-
145
-
-
0033747873
-
Does the hydrated cytosine molecule retain the canonical structure? a DFT study
-
Shishkin, O.V.; Gorb, L.; Leszczynski, J. Does the hydrated cytosine molecule retain the canonical structure? a DFT study. J. Phys. Chem. B, 2000, 104, 5357-5361.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 5357-5361
-
-
Shishkin, O.V.1
Gorb, L.2
Leszczynski, J.3
-
146
-
-
84962408614
-
The keto-amino/enol tautomerism of cytosine in aqueous solution. A theoretical study using combined discrete/self consistent reaction field models
-
Aleman, C. The keto-amino/enol tautomerism of cytosine in aqueous solution. A theoretical study using combined discrete/self consistent reaction field models. Chem. Phys., 2000, 253, 13-19.
-
(2000)
Chem. Phys.
, vol.253
, pp. 13-19
-
-
Aleman, C.1
-
147
-
-
0037153295
-
Interaction of water molecules with cytosine tautomers: an excited-state quantum chemical investigation
-
Shukla, M.K.; Leszczynski, J. Interaction of water molecules with cytosine tautomers: an excited-state quantum chemical investigation. J. Phys. Chem. A, 2002, 106, 11338-11346.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 11338-11346
-
-
Shukla, M.K.1
Leszczynski, J.2
-
148
-
-
0037156185
-
The interaction between cytosine tautomers and water: an MP2 and coupled cluster electron correlation study
-
Fogarasi, G.; Szalay, P.G. The interaction between cytosine tautomers and water: an MP2 and coupled cluster electron correlation study. Chem. Phys. Lett., 2002, 356, 383-390.
-
(2002)
Chem. Phys. Lett.
, vol.356
, pp. 383-390
-
-
Fogarasi, G.1
Szalay, P.G.2
-
149
-
-
84962432615
-
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 1. Cytosine
-
Trygubenko, S.A.; Bogdan, T.V.; Rueda, M.; Orozco, M.; Luque, F.J.; Sponer, J.; Slavicek, P.; Hobza, P. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 1. Cytosine. Phys. Chem. Chem. Phys., 2002, 4, 4192-4203.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 4192-4203
-
-
Trygubenko, S.A.1
Bogdan, T.V.2
Rueda, M.3
Orozco, M.4
Luque, F.J.5
Sponer, J.6
Slavicek, P.7
Hobza, P.8
-
150
-
-
0242693200
-
Hydrogen atom addition to cytosine, 1-methylcytosine, and cytosine water complexes. a computational study of a mechanistic dichotomy
-
Turecek, F.; Yao, C. Hydrogen atom addition to cytosine, 1-methylcytosine, and cytosine water complexes. a computational study of a mechanistic dichotomy. J. Phys. Chem. A, 2003, 107, 9221-9231.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9221-9231
-
-
Turecek, F.1
Yao, C.2
-
151
-
-
9144253244
-
Theoretical study of the acidity and basicity of the cytosine tautomers and their 1:1 complexes with water
-
Chandra, A.K.; Michalska, D.; Wysokinsky, R.; Zeegers-Huyskens, T. Theoretical study of the acidity and basicity of the cytosine tautomers and their 1:1 complexes with water. J. Phys. Chem. A, 2004, 108, 9593-9600.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9593-9600
-
-
Chandra, A.K.1
Michalska, D.2
Wysokinsky, R.3
Zeegers-Huyskens, T.4
-
152
-
-
0000468340
-
A DFT study of the water-assisted intramolecular proton transfer in the tautomers of adenine
-
Gu, J.; Leszczynski, J. A DFT study of the water-assisted intramolecular proton transfer in the tautomers of adenine. J. Phys. Chem. A, 1999, 103, 2744-2750.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 2744-2750
-
-
Gu, J.1
Leszczynski, J.2
-
153
-
-
0001394051
-
Protonation and deprotonation enthalpies of guanine and adenine and implications for the structure and energy of their complexes with water: comparison with uracil, thymine, and cytosine
-
Chandra, A.K.; Nguyen, M.T.; Uchimaru, T.; Zeegers-Huyskens, T. Protonation and deprotonation enthalpies of guanine and adenine and implications for the structure and energy of their complexes with water: comparison with uracil, thymine, and cytosine. J. Phys. Chem. A, 1999, 103, 8853-8860.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 8853-8860
-
-
Chandra, A.K.1
Nguyen, M.T.2
Uchimaru, T.3
Zeegers-Huyskens, T.4
-
154
-
-
0034323705
-
Gas-phase experimental and theoretical studies of adenine, imidazole, pyrrole, and water noncovalent complexes
-
Carles, S.; Lecomte, F.; Schermann, J.P.; Desfrancois, C. Gas-phase experimental and theoretical studies of adenine, imidazole, pyrrole, and water noncovalent complexes. J. Phys. Chem. A, 2000, 104, 10662-10668.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 10662-10668
-
-
Carles, S.1
Lecomte, F.2
Schermann, J.P.3
Desfrancois, C.4
-
155
-
-
0035250117
-
Dipole-bound anions of adenine water clusters. Ab initio study
-
Jalbout, A.F.; Adamowicz, L. Dipole-bound anions of adenine water clusters. Ab initio study. J. Phys. Chem. A, 2001, 105, 1033-1038.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 1033-1038
-
-
Jalbout, A.F.1
Adamowicz, L.2
-
156
-
-
0038054908
-
Molecular structure and hydrogen bonding in polyhydrated complexes of adenine: a DFT study
-
Sukhanov, O.S.; Shishkin, O.V.; Gorb, L.; Podolyan, Y.; Leszczynski, J. Molecular structure and hydrogen bonding in polyhydrated complexes of adenine: a DFT study. J. Phys. Chem. B, 2003, 107, 2846-2852.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 2846-2852
-
-
Sukhanov, O.S.1
Shishkin, O.V.2
Gorb, L.3
Podolyan, Y.4
Leszczynski, J.5
-
157
-
-
1442348414
-
Ab initio calculations for exploring hydration patterns of adenine
-
Kim, H.-T. Ab initio calculations for exploring hydration patterns of adenine. J. Mol. Struct. (THEOCHEM), 2004, 673, 121-126.
-
(2004)
J. Mol. Struct. (THEOCHEM)
, vol.673
, pp. 121-126
-
-
Kim, H.-T.1
-
158
-
-
1342323567
-
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment, and in aqueous solution. Part 3. Adenine
-
Hanus, M.; Kabelac, M.; Rejnek, J.; Ryjacek, F.; Hobza, P. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment, and in aqueous solution. Part 3. Adenine. J. Phys. Chem. B, 2004, 108, 2087-2097.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 2087-2097
-
-
Hanus, M.1
Kabelac, M.2
Rejnek, J.3
Ryjacek, F.4
Hobza, P.5
-
159
-
-
0034727559
-
DFT study of the interaction between guanine and water
-
Chandra, A.K.; Nguyen, M.T.; Uchimaru, T.; Zeegers-Huyskens, T. DFT study of the interaction between guanine and water. J. Mol. Struct., 2000, 555, 61-66.
-
(2000)
J. Mol. Struct.
, vol.555
, pp. 61-66
-
-
Chandra, A.K.1
Nguyen, M.T.2
Uchimaru, T.3
Zeegers-Huyskens, T.4
-
160
-
-
0036974429
-
The interaction of the most stable guanine tautomers with water. The structure and properties of monohydrates
-
Shishkin, O.V.; Sukhanov, O.S.; Gorb, L.; Leszczynski, J. The interaction of the most stable guanine tautomers with water. The structure and properties of monohydrates. Phys. Chem. Chem. Phys., 2002, 4, 5359-5364.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 5359-5364
-
-
Shishkin, O.V.1
Sukhanov, O.S.2
Gorb, L.3
Leszczynski, J.4
-
161
-
-
0036399323
-
Density functional theoretical (DFT) and surface-enhanced Raman spectroscopic study of guanine and its alkylated derivatives. Part 1. DFT calculations on neutral, protonated and deprotonated guanine
-
Giese, B.; McNaughton, D. Density functional theoretical (DFT) and surface-enhanced Raman spectroscopic study of guanine and its alkylated derivatives. Part 1. DFT calculations on neutral, protonated and deprotonated guanine. Phys. Chem. Chem. Phys. 2002, 4, 5161-5170.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 5161-5170
-
-
Giese, B.1
McNaughton, D.2
-
162
-
-
0037089016
-
An ab initio theoretical study of electronic structure and properties of 2'-deoxyguanosine in gas phase and aqueous media
-
Mishra, S.K.; Mishra, P.C. An ab initio theoretical study of electronic structure and properties of 2'-deoxyguanosine in gas phase and aqueous media. J. Comput. Chem., 2002, 23, 530-540.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 530-540
-
-
Mishra, S.K.1
Mishra, P.C.2
-
163
-
-
0038207997
-
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution
-
Hanus, M.; Ryjacek, F.; Kabelac, M.; Kubar, T.; Bogdan, T.V.; Trygubenko, S.A.; Hobza, P. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution. J. Am. Chem. Soc., 2003, 125, 7678-7688.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 7678-7688
-
-
Hanus, M.1
Ryjacek, F.2
Kabelac, M.3
Kubar, T.4
Bogdan, T.V.5
Trygubenko, S.A.6
Hobza, P.7
-
164
-
-
6344277436
-
Gas phase rotamers of the nucleobase 9-methylguanine enol and its monohydrate: optical spectroscopy and quantum mechanical calculations
-
Chin, W.; Mons, M.; Piuzzi, F.; Tardivel, B.; Dimicoli, I.; Gorb, L.; Leszczynski, J. Gas phase rotamers of the nucleobase 9-methylguanine enol and its monohydrate: optical spectroscopy and quantum mechanical calculations. J. Phys. Chem. A, 2004, 108, 8237-8243.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 8237-8243
-
-
Chin, W.1
Mons, M.2
Piuzzi, F.3
Tardivel, B.4
Dimicoli, I.5
Gorb, L.6
Leszczynski, J.7
-
165
-
-
0011864103
-
Relationship of hydrogen bonding energy with electrostatic and polarization energies and molecular electrostatic potentials for amino acids: An evaluation of the lock and key model
-
Kushwaha, P.S.; Mishra, P.C. Relationship of hydrogen bonding energy with electrostatic and polarization energies and molecular electrostatic potentials for amino acids: An evaluation of the lock and key model. Int. J. Quantum Chem., 2000, 76, 700-713.
-
(2000)
Int. J. Quantum Chem.
, vol.76
, pp. 700-713
-
-
Kushwaha, P.S.1
Mishra, P.C.2
-
166
-
-
0031593031
-
Hydrogen bonding between amino acid backbone and side chain analogues: a high-level ab initio study
-
Kim, K.; Friesner, R.A. Hydrogen bonding between amino acid backbone and side chain analogues: a high-level ab initio study. J. Am. Chem. Soc. 1997, 119, 12952-12961.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12952-12961
-
-
Kim, K.1
Friesner, R.A.2
-
167
-
-
0343213055
-
Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results
-
Hobza, P.; Kabelac, M.; Sponer, J.; Mejzlik, P.; Vondrasek, J. Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results. J. Comput. Chem., 1997, 18, 1136-1150.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 1136-1150
-
-
Hobza, P.1
Kabelac, M.2
Sponer, J.3
Mejzlik, P.4
Vondrasek, J.5
-
168
-
-
0000875282
-
Interaction energies of hydrogen-bonded formamide dimer, formamidine dimer, and selected DNA base pairs obtained with large basis sets of atomic orbitals
-
Sponer, J.; Hobza, P. Interaction energies of hydrogen-bonded formamide dimer, formamidine dimer, and selected DNA base pairs obtained with large basis sets of atomic orbitals. J. Phys. Chem. A, 2000, 104, 4592-4597.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 4592-4597
-
-
Sponer, J.1
Hobza, P.2
-
169
-
-
0141760496
-
Computational analysis of hydrogen bonds in protein-RNA complexes for interaction patterns
-
Kim, H.; Jeong, E.; Lee, S.-W.; Han, K. Computational analysis of hydrogen bonds in protein-RNA complexes for interaction patterns. FEBS Lett., 2003, 552, 231-239.
-
(2003)
FEBS Lett
, vol.552
, pp. 231-239
-
-
Kim, H.1
Jeong, E.2
Lee, S.-W.3
Han, K.4
-
170
-
-
0037418657
-
Recognition of nucleic acid bases and base-pairs by hydrogen bonding to amino acid sidechains
-
Cheng, A.C.; Chen, W.W.; Fuhrmann, C.N.; Frankel, A.D. Recognition of nucleic acid bases and base-pairs by hydrogen bonding to amino acid sidechains. J. Mol. Biol., 2003, 327, 781-796.
-
(2003)
J. Mol. Biol.
, vol.327
, pp. 781-796
-
-
Cheng, A.C.1
Chen, W.W.2
Fuhrmann, C.N.3
Frankel, A.D.4
-
171
-
-
0037496207
-
Interaction of protein backbone with nucleic acid bases
-
Alkorta, I.; Elguero, J. Interaction of protein backbone with nucleic acid bases. J. Phys. Chem. B, 2003, 107, 5306-5310.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 5306-5310
-
-
Alkorta, I.1
Elguero, J.2
-
172
-
-
1842559801
-
Modeling protein-RNA interactions: an electron-density study of the formamide and formic acid complexes with RNA bases
-
Rozas, I.; Alkorta, I.; Elguero, J. Modeling protein-RNA interactions: an electron-density study of the formamide and formic acid complexes with RNA bases. J. Phys. Chem. B, 2004, 108, 3335-3341.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 3335-3341
-
-
Rozas, I.1
Alkorta, I.2
Elguero, J.3
-
173
-
-
0347087296
-
Ab initio interaction energies of hydrogen-bonded amino acid side chain-nucleic acid base interactions
-
Cheng, A.C.; Frankel, A.D. Ab initio interaction energies of hydrogen-bonded amino acid side chain-nucleic acid base interactions. J. Am. Chem. Soc., 2004, 126, 434-435.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 434-435
-
-
Cheng, A.C.1
Frankel, A.D.2
-
174
-
-
12844271589
-
Modelling protein-RNA interactions: an electron density study of the guanidinium and formate complexes with RNA bases
-
Rozas, I.; Alkorta, I.; Elguero, J. Modelling protein-RNA interactions: an electron density study of the guanidinium and formate complexes with RNA bases. Org. Biomol. Chem., 2005, 3, 366-371.
-
(2005)
Org. Biomol. Chem.
, vol.3
, pp. 366-371
-
-
Rozas, I.1
Alkorta, I.2
Elguero, J.3
-
175
-
-
0036714119
-
On the stability of uracil-glycine hydrogen-bonded complexes. a computational study
-
Dabkowska, I.; Gutowski, M.; Rak, J. On the stability of uracil-glycine hydrogen-bonded complexes. a computational study. Pol. J. Chem., 2002, 76, 1243-1247.
-
(2002)
Pol. J. Chem.
, vol.76
, pp. 1243-1247
-
-
Dabkowska, I.1
Gutowski, M.2
Rak, J.3
-
176
-
-
0037104818
-
Computational study of hydrogen-bonded complexes between the most stable tautomers of glycine and uracil
-
Dabkowska, I.; Rak, J.; Gutowski, M. Computational study of hydrogen-bonded complexes between the most stable tautomers of glycine and uracil. J. Phys. Chem. A, 2002, 106, 7423-7433.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7423-7433
-
-
Dabkowska, I.1
Rak, J.2
Gutowski, M.3
-
177
-
-
0000537206
-
Adenine-hydrogen peroxide system: DFT and MP2 investigation
-
Dobado, J.A.; Molina, J. Adenine-hydrogen peroxide system: DFT and MP2 investigation. J. Phys. Chem. A, 1999, 103, 4755-4761.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 4755-4761
-
-
Dobado, J.A.1
Molina, J.2
-
178
-
-
2042440443
-
Geometries and properties of adenine-BH3 complex: an investigation with density functional theory (DFT) method
-
Zhang, S.; Yang, P.; Li, S. Geometries and properties of adenine-BH3 complex: an investigation with density functional theory (DFT) method. J. Mol. Struct. (THEOCHEM), 2004, 677, 161-166.
-
(2004)
J. Mol. Struct. (THEOCHEM)
, vol.677
, pp. 161-166
-
-
Zhang, S.1
Yang, P.2
Li, S.3
-
179
-
-
11144323197
-
Electron and geometry structure of hydrogen-bonded complexes of guanine with one molecule methanol. A DFT level study
-
Delchev, V.B.; Mikosch, H. Electron and geometry structure of hydrogen-bonded complexes of guanine with one molecule methanol. A DFT level study. Monatsh. Chem., 2004, 135, 1373-1387.
-
(2004)
Monatsh. Chem.
, vol.135
, pp. 1373-1387
-
-
Delchev, V.B.1
Mikosch, H.2
-
180
-
-
0036308878
-
Cation-pi/H-bond stair motifs at protein-DNA interfaces
-
Rooman, M.; Lievin, J.; Buisine, E.; Wintjens, R. Cation-pi/H-bond stair motifs at protein-DNA interfaces. J. Mol. Biol., 2002, 319, 67-76.
-
(2002)
J. Mol. Biol.
, vol.319
, pp. 67-76
-
-
Rooman, M.1
Lievin, J.2
Buisine, E.3
Wintjens, R.4
-
181
-
-
0041887202
-
Basis set and electron correlation effects on ab initio calculations of cation-pi/H-bond stair motifs
-
Wintjens, R.; Biot, C.; Rooman, M.; Lievin, J. Basis set and electron correlation effects on ab initio calculations of cation-pi/H-bond stair motifs. J. Phys. Chem. A, 2003, 107, 6249-6258.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6249-6258
-
-
Wintjens, R.1
Biot, C.2
Rooman, M.3
Lievin, J.4
-
182
-
-
0242582861
-
Free-energy calculations of protein ligand cation-pi and amino-pi interactions: from vacuum to proteinlike environments
-
Biot, C.; Buisine, E.; Rooman, M. Free-energy calculations of protein ligand cation-pi and amino-pi interactions: from vacuum to proteinlike environments. J. Am. Chem. Soc., 2003, 125, 13988-13994.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 13988-13994
-
-
Biot, C.1
Buisine, E.2
Rooman, M.3
-
183
-
-
2442687873
-
Stair motifs at protein-DNA interfaces: nonadditivity of H-bond, stacking, and cation-pi interactions
-
Biot, C.; Wintjens, R.; Rooman, M. Stair motifs at protein-DNA interfaces: nonadditivity of H-bond, stacking, and cation-pi interactions. J. Am. Chem. Soc., 2004, 126, 6220-6221.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 6220-6221
-
-
Biot, C.1
Wintjens, R.2
Rooman, M.3
-
184
-
-
31444450716
-
Histidine-aromatic interactions in proteins and protein-ligand complexes: quantum chemical study of x-ray and model structures
-
Cauet, E.; Rooman, M.; Wintjens, R.; Lievin, J.; Biot, C. Histidine-aromatic interactions in proteins and protein-ligand complexes: quantum chemical study of x-ray and model structures. J. Chem. Theory Comput., 2005, 1, 472-483.
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 472-483
-
-
Cauet, E.1
Rooman, M.2
Wintjens, R.3
Lievin, J.4
Biot, C.5
-
185
-
-
33750309040
-
Characterization of nucleobase-amino acid stacking interactions utilized by a DNA repair enzyme
-
Rutledge, L.R.; Campbell-Verduyn, L.S.; Hunter, K.C.; Wetmore, S.D. Characterization of nucleobase-amino acid stacking interactions utilized by a DNA repair enzyme. J. Phys. Chem. B, 2006, 110, 19652-19663.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 19652-19663
-
-
Rutledge, L.R.1
Campbell-Verduyn, L.S.2
Hunter, K.C.3
Wetmore, S.D.4
-
186
-
-
0028857681
-
The base excision repair pathway
-
Seeberg, E.; Eide, L.; Bjoras, M. The base excision repair pathway. Trends Biochem. Sci., 1995, 20, 391-397.
-
(1995)
Trends Biochem. Sci.
, vol.20
, pp. 391-397
-
-
Seeberg, E.1
Eide, L.2
Bjoras, M.3
-
187
-
-
0032985826
-
DNA repair mechanisms for the recognition and removal of damaged DNA bases
-
Mol, C.D.; Parikh, S.S.; Putnam, C.D.; Lo, T.P.; Tainer, J.A. DNA repair mechanisms for the recognition and removal of damaged DNA bases. Annu. Rev. Biophys. Biomol. Struct., 1999, 28, 101-128.
-
(1999)
Annu. Rev. Biophys. Biomol. Struct.
, vol.28
, pp. 101-128
-
-
Mol, C.D.1
Parikh, S.S.2
Putnam, C.D.3
Lo, T.P.4
Tainer, J.A.5
-
188
-
-
0035895504
-
Human DNA repair genes
-
Wood, R.D.; Mitchell, M.; Sgouros, J.; Lindahl, T. Human DNA repair genes. Science, 2001, 291, 1284-1289.
-
(2001)
Science
, vol.291
, pp. 1284-1289
-
-
Wood, R.D.1
Mitchell, M.2
Sgouros, J.3
Lindahl, T.4
-
189
-
-
0036557024
-
UV-induced DNA damage and repair: a review
-
Sinha, R.P.; Hader, D.P. UV-induced DNA damage and repair: a review. Photochem. Photobiol. Sci., 2002, 1, 225-236.
-
(2002)
Photochem. Photobiol. Sci.
, vol.1
, pp. 225-236
-
-
Sinha, R.P.1
Hader, D.P.2
-
190
-
-
0001473891
-
Chemistry of glycosylases and endonucleases involved in base-excision repair
-
David, S.S.; Williams, S.D. Chemistry of glycosylases and endonucleases involved in base-excision repair. Chem. Rev., 1998, 98, 1221-1261.
-
(1998)
Chem. Rev.
, vol.98
, pp. 1221-1261
-
-
David, S.S.1
Williams, S.D.2
-
191
-
-
0035580975
-
Uracil DNA glycosylase: insights from a master catalyst
-
Stivers, J.T.; Drohat, A.C. Uracil DNA glycosylase: insights from a master catalyst. Arch. Biochem. Biophys., 2001, 396, 1-9.
-
(2001)
Arch. Biochem. Biophys.
, vol.396
, pp. 1-9
-
-
Stivers, J.T.1
Drohat, A.C.2
-
192
-
-
0037096191
-
Repair of 8-oxoguanine in Saccharo-myces cerevisiae: interplay of DNA repair and replication mechanisms
-
Boiteux, S.; Gellon, L.; Guibourt, N. Repair of 8-oxoguanine in Saccharo-myces cerevisiae: interplay of DNA repair and replication mechanisms. Free Rad. Biol. Med., 2002, 32, 1244-1253.
-
(2002)
Free Rad. Biol. Med.
, vol.32
, pp. 1244-1253
-
-
Boiteux, S.1
Gellon, L.2
Guibourt, N.3
-
193
-
-
3543031100
-
Enzymes of direct, excision, and mismatch DNA repair in pro-and eukaryotes and their biological role
-
Vasilenko, N.L.; Nevinsky, G.A. Enzymes of direct, excision, and mismatch DNA repair in pro-and eukaryotes and their biological role. Mol. Biol., 2003, 37, 803-817.
-
(2003)
Mol. Biol.
, vol.37
, pp. 803-817
-
-
Vasilenko, N.L.1
Nevinsky, G.A.2
-
194
-
-
0142187125
-
Structural characterization of the Fpg family of DNA glycosylases
-
Zharkov, D.O.; Shoham, G.; Grollman, A.P. Structural characterization of the Fpg family of DNA glycosylases. DNA Repair, 2003, 2, 839-862.
-
(2003)
DNA Repair
, vol.2
, pp. 839-862
-
-
Zharkov, D.O.1
Shoham, G.2
Grollman, A.P.3
-
195
-
-
0042342532
-
A mechanistic perspective on the chemistry of DNA repair glycosylases
-
Stivers, J.T.; Jiang, Y.L. A mechanistic perspective on the chemistry of DNA repair glycosylases. Chem. Rev., 2003, 103, 2729-2759.
-
(2003)
Chem. Rev.
, vol.103
, pp. 2729-2759
-
-
Stivers, J.T.1
Jiang, Y.L.2
-
196
-
-
10944251591
-
Repair and genetic consequences of endogenous DNA base damage in mammalian cells
-
Barnes, D.E.; Lindahl, T. Repair and genetic consequences of endogenous DNA base damage in mammalian cells. Annu. Rev. Genet., 2004, 38, 445-476.
-
(2004)
Annu. Rev. Genet.
, vol.38
, pp. 445-476
-
-
Barnes, D.E.1
Lindahl, T.2
-
197
-
-
24044460415
-
DNA base damage recognition and removal: new twists and grooves
-
Huffman, J.L.; Sundheim, O.; Tainer, J.A. DNA base damage recognition and removal: new twists and grooves. Mutat. Res., 2005, 577, 55-76.
-
(2005)
Mutat. Res.
, vol.577
, pp. 55-76
-
-
Huffman, J.L.1
Sundheim, O.2
Tainer, J.A.3
-
198
-
-
33644635257
-
Toward a detailed understanding of base excision repair enzymes: transition state and mechanistic analyses of N-glycoside hydrolysis and N-glycoside transfer
-
Berti, P.J.; McCann, J.A.B. Toward a detailed understanding of base excision repair enzymes: transition state and mechanistic analyses of N-glycoside hydrolysis and N-glycoside transfer. Chem. Rev., 2006, 106, 506-555.
-
(2006)
Chem. Rev.
, vol.106
, pp. 506-555
-
-
Berti, P.J.1
McCann, J.A.B.2
-
199
-
-
0027215502
-
Mechanisms of excision of 5-fluorouracil by uracil DNA glycosylase in normal human cells
-
Mauro, D.J.; De Riel, J.K.; Tallarida, R.J.; Sirover, M.A. Mechanisms of excision of 5-fluorouracil by uracil DNA glycosylase in normal human cells. Mol. Pharmacol., 1993, 43, 854-857.
-
(1993)
Mol. Pharmacol.
, vol.43
, pp. 854-857
-
-
Mauro, D.J.1
De Riel, J.K.2
Tallarida, R.J.3
Sirover, M.A.4
-
200
-
-
0028305721
-
New substrates for old enzymes: 5-hydroxy-2'-deoxycytidine and 5-hydroxy-2'-deoxyuridine are substrates for Escherichia coli endonuclease III and for-mamidopyrimidine DNA N-glycosylase while 5-hydroxy-2 -deoxyuridine is a substrate for uracil DNA N-glycosylase
-
Hatahet, Z.; Kow, Y.W.; Purmal, A.A.; Cunningham, R.P.; Wallace, S.S. New substrates for old enzymes: 5-hydroxy-2'-deoxycytidine and 5-hydroxy-2'-deoxyuridine are substrates for Escherichia coli endonuclease III and for-mamidopyrimidine DNA N-glycosylase while 5-hydroxy-2, -deoxyuridine is a substrate for uracil DNA N-glycosylase. J. Biol. Chem., 1994, 269, 18814-18820.
-
(1994)
J. Biol. Chem.
, vol.269
, pp. 18814-18820
-
-
Hatahet, Z.1
Kow, Y.W.2
Purmal, A.A.3
Cunningham, R.P.4
Wallace, S.S.5
-
201
-
-
0029008994
-
A novel activity of E. coli uracil DNA N-glycosylase excision of isodialuric acid (5,6-dihydroxyuracil), a major product of oxidative DNA damage, from DNA
-
Zastawny, T.H.; Doetsch, P.W.; Dizdaroglu, M. A novel activity of E. coli uracil DNA N-glycosylase excision of isodialuric acid (5,6-dihydroxyuracil), a major product of oxidative DNA damage, from DNA. FEBS Lett., 1995, 364, 255-258.
-
(1995)
FEBS Lett
, vol.364
, pp. 255-258
-
-
Zastawny, T.H.1
Doetsch, P.W.2
Dizdaroglu, M.3
-
202
-
-
0033587492
-
Specificity and catalysis of uracil DNA glycosylase. A molecular dynamics study of reactant and product complexes with DNA
-
Luo, N.; Mehler, E.; Osman, R. Specificity and catalysis of uracil DNA glycosylase. A molecular dynamics study of reactant and product complexes with DNA. Biochemistry, 1999, 38, 9209-9220.
-
(1999)
Biochemistry
, vol.38
, pp. 9209-9220
-
-
Luo, N.1
Mehler, E.2
Osman, R.3
-
203
-
-
0034625082
-
Uracil-DNA glycosylase-DNA substrate and product structures: Conformational strain promotes catalytic efficiency by coupled stereoelectronic effects
-
Parikh, S.S.; Walcher, G.; Jones, G.D.; Slupphaug, G.; Krokan, H.E.; Blackburn, G.M.; Tainer, J.A. Uracil-DNA glycosylase-DNA substrate and product structures: Conformational strain promotes catalytic efficiency by coupled stereoelectronic effects. Proc. Natl. Acad. Sci. U.S.A., 2000, 97, 5083-5088.
-
(2000)
Proc. Natl. Acad. Sci. U. S. A.
, vol.97
, pp. 5083-5088
-
-
Parikh, S.S.1
Walcher, G.2
Jones, G.D.3
Slupphaug, G.4
Krokan, H.E.5
Blackburn, G.M.6
Tainer, J.A.7
-
204
-
-
0035909316
-
Uracil-DNA glycosylase acts by substrate autocatalysis
-
Dinner, A.R.; Blackburn, G.M.; Karplus, M. Uracil-DNA glycosylase acts by substrate autocatalysis. Nature, 2001, 413, 752-755.
-
(2001)
Nature
, vol.413
, pp. 752-755
-
-
Dinner, A.R.1
Blackburn, G.M.2
Karplus, M.3
-
205
-
-
0242286685
-
Electrostatic guidance of glycosyl cation migration along the reaction coordinate of uracil DNA glycosylase
-
Bianchet, M.A.; Seiple, L.A.; Jiang, Y.L.; Ichikawa, Y.; Amzel, L.M.; Stivers, J.T. Electrostatic guidance of glycosyl cation migration along the reaction coordinate of uracil DNA glycosylase. Biochemistry, 2003, 42, 12455-12460.
-
(2003)
Biochemistry
, vol.42
, pp. 12455-12460
-
-
Bianchet, M.A.1
Seiple, L.A.2
Jiang, Y.L.3
Ichikawa, Y.4
Amzel, L.M.5
Stivers, J.T.6
-
206
-
-
10644278833
-
Recognition of an unnatural difluorophenyl nucleotide by uracil DNA glycosylase
-
Jiang, Y.L.; McDowell, L.M.; Poliks, B.; Studelska, D.R.; Cao, C.; Potter, G.S.; Schaefer, J.; Song, F.; Stivers, J.T. Recognition of an unnatural difluorophenyl nucleotide by uracil DNA glycosylase. Biochemistry, 2004, 43, 15429-15438.
-
(2004)
Biochemistry
, vol.43
, pp. 15429-15438
-
-
Jiang, Y.L.1
McDowell, L.M.2
Poliks, B.3
Studelska, D.R.4
Cao, C.5
Potter, G.S.6
Schaefer, J.7
Song, F.8
Stivers, J.T.9
-
207
-
-
0029836886
-
Specific recognition of substrate analogs by the DNA mismatch repair enzyme mutY
-
Porello, S.L.; Williams, S.D.; Kuhn, H.; Michaels, M.L.; David, S.S. Specific recognition of substrate analogs by the DNA mismatch repair enzyme mutY. J. Am. Chem. Soc., 1996, 118, 10684-10692.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 10684-10692
-
-
Porello, S.L.1
Williams, S.D.2
Kuhn, H.3
Michaels, M.L.4
David, S.S.5
-
208
-
-
0031763884
-
MutY catalytic core, mutant and bound adenine structures define specificity for DNA repair enzyme superfamily
-
Guan, Y.; Manuel, R.C.; Arvai, A.S.; Parikh, S.S.; Mol, C.D.; Miller, J.H.; Lloyd, S.; Tainer, J.A. MutY catalytic core, mutant and bound adenine structures define specificity for DNA repair enzyme superfamily. Nat. Struct. Biol., 1998, 5, 1058-1064.
-
(1998)
Nat. Struct. Biol.
, vol.5
, pp. 1058-1064
-
-
Guan, Y.1
Manuel, R.C.2
Arvai, A.S.3
Parikh, S.S.4
Mol, C.D.5
Miller, J.H.6
Lloyd, S.7
Tainer, J.A.8
-
209
-
-
0034702773
-
A single engineered point mutation in the adenine glycosylase muty confers bifunctional glycosylase/ap lyase activity
-
Williams, S.D.; David, S.S. A single engineered point mutation in the adenine glycosylase muty confers bifunctional glycosylase/ap lyase activity. Biochemistry, 2000, 39, 10098-10109.
-
(2000)
Biochemistry
, vol.39
, pp. 10098-10109
-
-
Williams, S.D.1
David, S.S.2
-
210
-
-
1342304229
-
Structural basis for removal of adenine mispaired with 8-oxoguanine by MutY adenine DNA glycosylase
-
Fromme, J.C.; Banerjee, A.; Huang, S.J.; Verdine, G.L. Structural basis for removal of adenine mispaired with 8-oxoguanine by MutY adenine DNA glycosylase. Nature, 2004, 427, 652-656.
-
(2004)
Nature
, vol.427
, pp. 652-656
-
-
Fromme, J.C.1
Banerjee, A.2
Huang, S.J.3
Verdine, G.L.4
-
211
-
-
8744274358
-
Reaction intermediates in the catalytic mechanism of Escherichia coli MutY DNA glycosylase
-
Manuel, R.C.; Hitomi, K.; Arvai, A.S.; House, P.G.; Kurtz, A.J.; Dodson, M.L.; McCullough, A.K.; Tainer, J.A.; Lloyd, R.S. Reaction intermediates in the catalytic mechanism of Escherichia coli MutY DNA glycosylase. J. Biol. Chem., 2004, 279, 46930-46939.
-
(2004)
J. Biol. Chem.
, vol.279
, pp. 46930-46939
-
-
Manuel, R.C.1
Hitomi, K.2
Arvai, A.S.3
House, P.G.4
Kurtz, A.J.5
Dodson, M.L.6
McCullough, A.K.7
Tainer, J.A.8
Lloyd, R.S.9
-
212
-
-
0034708226
-
Structural basis for recognition and repair of the endogenous mutagen 8-oxoguanine in DNA
-
Bruner, S.D.; Norman, D.P.G.; Verdine, G.L. Structural basis for recognition and repair of the endogenous mutagen 8-oxoguanine in DNA. Nature, 2000, 403, 859-866.
-
(2000)
Nature
, vol.403
, pp. 859-866
-
-
Bruner, S.D.1
Norman, D.P.G.2
Verdine, G.L.3
-
213
-
-
0035900960
-
Coupling of substrate recognition and catalysis by a human base-excision DNA repair protein
-
Norman, D.P.G.; Bruner, S.D.; Verdine, G.L. Coupling of substrate recognition and catalysis by a human base-excision DNA repair protein. J. Am. Chem. Soc., 2001, 123, 359-360.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 359-360
-
-
Norman, D.P.G.1
Bruner, S.D.2
Verdine, G.L.3
-
214
-
-
0037452513
-
Structural and biochemical exploration of a critical amino acid in human 8-oxoguanine glycosylase
-
Norman, D.P.G.; Chung, S.J.; Verdine, G.L. Structural and biochemical exploration of a critical amino acid in human 8-oxoguanine glycosylase. Biochemistry, 2003, 42, 1564-1572.
-
(2003)
Biochemistry
, vol.42
, pp. 1564-1572
-
-
Norman, D.P.G.1
Chung, S.J.2
Verdine, G.L.3
-
215
-
-
11844306632
-
A DNA glycosylase from pyrobaculum aerophilum with an 8-oxoguanine binding mode and a noncanonical helix-hairpin-helix structure
-
Lingaraju, G.M.; Sartori, A.A.; Kostrewa, D.; Prota, A.E.; Jiricny, J.; Winkler, F.K. A DNA glycosylase from pyrobaculum aerophilum with an 8-oxoguanine binding mode and a noncanonical helix-hairpin-helix structure. Structure, 2005, 13, 87-98.
-
(2005)
Structure
, vol.13
, pp. 87-98
-
-
Lingaraju, G.M.1
Sartori, A.A.2
Kostrewa, D.3
Prota, A.E.4
Jiricny, J.5
Winkler, F.K.6
-
216
-
-
22444442634
-
Kinetics of substrate recognition and cleavage by human 8-oxoguanine-DNA glycosylase
-
Kuznetsov, N.A.; Koval, V.V.; Zharkov, D.O.; Nevinsky, G.A.; Douglas, K.T.; Fedorova, O.S. Kinetics of substrate recognition and cleavage by human 8-oxoguanine-DNA glycosylase. Nucleic Acids Res., 2005, 33, 3919-3931.
-
(2005)
Nucleic Acids Res
, vol.33
, pp. 3919-3931
-
-
Kuznetsov, N.A.1
Koval, V.V.2
Zharkov, D.O.3
Nevinsky, G.A.4
Douglas, K.T.5
Fedorova, O.S.6
-
217
-
-
0346319010
-
Product-assisted catalysis in base excision DNA repair
-
Fromme, J.C.; Bruner, S.D.; Yang, W.; Karplus, M.; Verdine, G.L. Product-assisted catalysis in base excision DNA repair. Nat. Struct. Biol., 2003, 10, 204-211.
-
(2003)
Nat. Struct. Biol.
, vol.10
, pp. 204-211
-
-
Fromme, J.C.1
Bruner, S.D.2
Yang, W.3
Karplus, M.4
Verdine, G.L.5
-
218
-
-
14844345843
-
Theoretical study of the human DNA repair protein hogg1 activity
-
Schyman, P.; Danielsson, J.; Pinak, M.; Laaksonen, A. Theoretical study of the human DNA repair protein hogg1 activity. J. Phys. Chem. A, 2005, 109, 1713-1719.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 1713-1719
-
-
Schyman, P.1
Danielsson, J.2
Pinak, M.3
Laaksonen, A.4
-
219
-
-
0030991774
-
Mechanism of action of base release by Escherichia coli Fpg protein: role of lysine 155 in catalysis
-
Rabow, L.E.; Kow, Y.W. Mechanism of action of base release by Escherichia coli Fpg protein: role of lysine 155 in catalysis. Biochemistry, 1997, 36, 5084-5096.
-
(1997)
Biochemistry
, vol.36
, pp. 5084-5096
-
-
Rabow, L.E.1
Kow, Y.W.2
-
220
-
-
0346435086
-
DNA lesion recognition by the bacterial repair enzyme MutM
-
Fromme, J.C.; Verdine, G.L. DNA lesion recognition by the bacterial repair enzyme MutM. J. Biol. Chem., 2003, 278, 51543-51548.
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 51543-51548
-
-
Fromme, J.C.1
Verdine, G.L.2
-
221
-
-
0142187125
-
Structural characterization of the Fpg family of DNA glycosylases
-
Zharkov, D.O.; Shoham, G.; Grollman, A.P. Structural characterization of the Fpg family of DNA glycosylases. DNA Repair, 2003, 2, 839-862.
-
(2003)
DNA Repair
, vol.2
, pp. 839-862
-
-
Zharkov, D.O.1
Shoham, G.2
Grollman, A.P.3
-
222
-
-
6344223490
-
Structural basis for the recognition of the fapydg lesion (2,6-diamino-4-hydroxy-5-formamidopyrimidine) by formamidopyrimidine-DNA glycosylase
-
Coste, F.; Ober, M.; Carell, T.; Boiteux, S.; Zelwer, C.; Castaing, B. Structural basis for the recognition of the fapydg lesion (2,6-diamino-4-hydroxy-5-formamidopyrimidine) by formamidopyrimidine-DNA glycosylase. J. Biol. Chem., 2004, 279, 44074-44083.
-
(2004)
J. Biol. Chem.
, vol.279
, pp. 44074-44083
-
-
Coste, F.1
Ober, M.2
Carell, T.3
Boiteux, S.4
Zelwer, C.5
Castaing, B.6
-
223
-
-
1342324026
-
DNA glycosylase recognition and catalysis
-
Fromme, J.C.; Banerjee, A.; Verdine, G.L. DNA glycosylase recognition and catalysis. Curr. Opin. Struct. Biol., 2004, 14, 43-49.
-
(2004)
Curr. Opin. Struct. Biol.
, vol.14
, pp. 43-49
-
-
Fromme, J.C.1
Banerjee, A.2
Verdine, G.L.3
-
224
-
-
1042301371
-
Substrate discrimination by formamidopyrimidine-DNA glycosylase
-
Zaika, E.I.; Perlow, R.A.; Matz, E.; Broyde, S.; Gilboa, R.; Grollman, A.P.; Zharkov, D.O. Substrate discrimination by formamidopyrimidine-DNA glycosylase. J. Biol. Chem., 2004, 279, 4849-4861.
-
(2004)
J. Biol. Chem.
, vol.279
, pp. 4849-4861
-
-
Zaika, E.I.1
Perlow, R.A.2
Matz, E.3
Broyde, S.4
Gilboa, R.5
Grollman, A.P.6
Zharkov, D.O.7
-
225
-
-
0034608909
-
The acidity of uracil from the gas phase to solution: the coalescence of the N1 and N3 sites and implications for biological glycosylation
-
Kurinovich, M.A.; Lee, J.K. The acidity of uracil from the gas phase to solution: the coalescence of the N1 and N3 sites and implications for biological glycosylation. J. Am. Chem. Soc., 2000, 122, 6258-6262.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 6258-6262
-
-
Kurinovich, M.A.1
Lee, J.K.2
-
226
-
-
0035127984
-
First principles calculation of pKa values for 5-substituted uracils
-
Jang, Y.H.; Sowers, L.C.; Cagin, T.; Goddard, W.A., III. First principles calculation of pKa values for 5-substituted uracils. J. Phys. Chem. A, 2001, 105, 274-280.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 274-280
-
-
Jang, Y.H.1
Sowers, L.C.2
Cagin, T.3
Goddard W.A. III4
-
227
-
-
0037426791
-
pKa values of guanine in water: density functional theory calculations combined with Poisson-Boltzmann continuum-solvation model
-
Jang, Y.H.; Goddard, W.A.; Noyes, K.T.; Sowers, L.C.; Hwang, S.; Chung, D.S. pKa values of guanine in water: density functional theory calculations combined with Poisson-Boltzmann continuum-solvation model. J. Phys. Chem. B, 2003, 107, 344-357.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 344-357
-
-
Jang, Y.H.1
Goddard, W.A.2
Noyes, K.T.3
Sowers, L.C.4
Hwang, S.5
Chung, D.S.6
-
228
-
-
0036667456
-
a values of 8-oxoguanine: implications for mutagenicity and repair
-
Jang, Y.H.; Goddard, W.A., III; Noyes, K.T.; Sowers, L.C.; Hwang, S.; Chung, D.S. First principles calculations of the tautomers and pka values of 8-oxoguanine: implications for mutagenicity and repair. Chem. Res. Toxicol., 2002, 15, 1023-1035.
-
(2002)
Chem. Res. Toxicol.
, vol.15
, pp. 1023-1035
-
-
Jang, Y.H.1
Goddard W.A. III2
Noyes, K.T.3
Sowers, L.C.4
Hwang, S.5
Chung, D.S.6
-
229
-
-
84962383061
-
Environmental effects on the enhancement in natural and damaged DNA nucleobase acidity because of discrete hydrogen-bonding interactions
-
Hunter, K.C.; Wetmore, S.D. Environmental effects on the enhancement in natural and damaged DNA nucleobase acidity because of discrete hydrogen-bonding interactions. J. Phys. Chem. A, 2007, 111, 1933-1942.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 1933-1942
-
-
Hunter, K.C.1
Wetmore, S.D.2
-
230
-
-
84946893847
-
Electrostatic interaction of a solute with a continuum. A direct utilizaion of ab initio molecular potentials for the prevision of solvent effects
-
Miertus, S.; Scrocco, E.; Tomasi, J. Electrostatic interaction of a solute with a continuum. A direct utilizaion of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys., 1981, 55, 117-129.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
231
-
-
84962432699
-
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes
-
Miertus, S.; Tomasi, J. Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes. Chem. Phys., 1982, 65, 239-245.
-
(1982)
Chem. Phys.
, vol.65
, pp. 239-245
-
-
Miertus, S.1
Tomasi, J.2
-
232
-
-
84962359221
-
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
-
Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chem. Phys. Lett., 1996, 255, 327-335.
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 327-335
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
233
-
-
84961979198
-
Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries
-
Mennucci, B.; Tomasi, J. Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys., 1997, 106, 5151-5158.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5151-5158
-
-
Mennucci, B.1
Tomasi, J.2
-
234
-
-
0031553301
-
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation, and numerical applications
-
Mennucci, B.; Cances, E.; Tomasi, J. Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation, and numerical applications. J. Phys. Chem. B, 1997, 101, 10506-10517.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10506-10517
-
-
Mennucci, B.1
Cances, E.2
Tomasi, J.3
-
235
-
-
0001296334
-
A direct procedure for the evaluation of solvent effects in MC-SCF calculations
-
Cossi, M.; Barone, V.; Robb, M.A. A direct procedure for the evaluation of solvent effects in MC-SCF calculations. J. Chem. Phys., 1999, 111, 5295-5302.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 5295-5302
-
-
Cossi, M.1
Barone, V.2
Robb, M.A.3
-
236
-
-
0001430232
-
Second-order Moller Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach
-
Cammi, R.; Mennucci, B.; Tomasi, J. Second-order Moller Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach. J. Phys. Chem. A, 1999, 103, 9100-9108.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9100-9108
-
-
Cammi, R.1
Mennucci, B.2
Tomasi, J.3
-
237
-
-
84961981777
-
Solvent effect on vertical electronic transitions by the polarizable continuum model
-
Cossi, M.; Barone, V. Solvent effect on vertical electronic transitions by the polarizable continuum model. J. Chem. Phys., 2000, 112, 2427-2435.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 2427-2435
-
-
Cossi, M.1
Barone, V.2
-
238
-
-
84962426273
-
Time-dependent density functional theory for molecules in liquid solutions
-
Cossi, M.; Barone, V. Time-dependent density functional theory for molecules in liquid solutions. J. Chem. Phys., 2001, 115, 4708-4717.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4708-4717
-
-
Cossi, M.1
Barone, V.2
-
239
-
-
84961986761
-
Polarizable dielectric model of solvation with inclusion of charge penetration effects
-
Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Polarizable dielectric model of solvation with inclusion of charge penetration effects. J. Chem. Phys., 2001, 114, 5691-5701.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 5691-5701
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
240
-
-
84961986752
-
New developments in the polarizable continuum model for quantum-mechanical and classical calculations on molecules in solution
-
Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. New developments in the polarizable continuum model for quantum-mechanical and classical calculations on molecules in solution. J. Chem. Phys., 2002, 117, 43-54.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
241
-
-
84962428206
-
Cross-linking between thymine and indolyl radical: possible mechanisms for cross-linking of DNA and tryptophan-containing peptides
-
Mitrasinovic, P.M. Cross-linking between thymine and indolyl radical: possible mechanisms for cross-linking of DNA and tryptophan-containing peptides. Bioconjug. Chem., 2005, 16, 588-597.
-
(2005)
Bioconjug. Chem.
, vol.16
, pp. 588-597
-
-
Mitrasinovic, P.M.1
-
242
-
-
20644431615
-
Theory of solutions of molecules containing widely separated charges with special application to zwitterions
-
Kirkwood, J.G. Theory of solutions of molecules containing widely separated charges with special application to zwitterions. J. Chem. Phys., 1934, 2, 351-361.
-
(1934)
J. Chem. Phys.
, vol.2
, pp. 351-361
-
-
Kirkwood, J.G.1
-
243
-
-
0343791148
-
Electric moments of molecules in liquids
-
Onsager, L. Electric moments of molecules in liquids. J. Am. Chem. Soc., 1936, 58, 1486-1493.
-
(1936)
J. Am. Chem. Soc.
, vol.58
, pp. 1486-1493
-
-
Onsager, L.1
-
244
-
-
0542382495
-
Solvent effects. 1. The mediation of electrostatic effects by solvents
-
Wong, M.W.; Frisch, M.J.; Wiberg, K.B. Solvent effects. 1. The mediation of electrostatic effects by solvents. J. Am. Chem. Soc., 1991, 113, 4776-4782.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 4776-4782
-
-
Wong, M.W.1
Frisch, M.J.2
Wiberg, K.B.3
-
245
-
-
0347377133
-
Hartree-Fock second derivatives and electric field properties in a solvent reaction field: theory and application
-
Wong, M.W.; Wiberg, K.B.; Frisch, M.J. Hartree-Fock second derivatives and electric field properties in a solvent reaction field: theory and application. J. Chem. Phys., 1991, 95, 8991-8998.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 8991-8998
-
-
Wong, M.W.1
Wiberg, K.B.2
Frisch, M.J.3
-
246
-
-
0000835218
-
Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid
-
Wong, M.W.; Wiberg, K.B.; Frisch, M.J. Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid. J. Am. Chem. Soc., 1992, 114, 523-529.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 523-529
-
-
Wong, M.W.1
Wiberg, K.B.2
Frisch, M.J.3
-
247
-
-
0542430115
-
Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study
-
Wong, M.W.; Wiberg, K.B.; Frisch, M.J. Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study. J. Am. Chem. Soc., 1992, 114, 1645-1652.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 1645-1652
-
-
Wong, M.W.1
Wiberg, K.B.2
Frisch, M.J.3
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