-
1
-
-
4143054706
-
Potential energy surfaces for polyatomic reaction dynamics
-
Truhlar, D. G.; Steckler, R.; Gordon, M. S. Potential energy surfaces for polyatomic reaction dynamics Chem. Rev. 1987, 87, 217-236
-
(1987)
Chem. Rev.
, vol.87
, pp. 217-236
-
-
Truhlar, D.G.1
Steckler, R.2
Gordon, M.S.3
-
2
-
-
0000677365
-
The analytic representation of electronic potential-energy surfaces
-
Schatz, G. C. The analytic representation of electronic potential-energy surfaces Rev. Mod. Phys. 1989, 61, 669-688
-
(1989)
Rev. Mod. Phys.
, vol.61
, pp. 669-688
-
-
Schatz, G.C.1
-
3
-
-
0001048066
-
Constructing multidimensional molecular potential energy surface from ab initio data
-
Hollebeek, T.; Ho, T.-S.; Rabitz, H. Constructing multidimensional molecular potential energy surface from ab initio data Annu. Rev. Phys. Chem. 1990, 50, 537-570
-
(1990)
Annu. Rev. Phys. Chem.
, vol.50
, pp. 537-570
-
-
Hollebeek, T.1
Ho, T.-S.2
Rabitz, H.3
-
4
-
-
33947369599
-
Modeling the kinetics of bimolecular reactions
-
Fernández-Ramos, A.; Miller, J. A.; Klippenstein, S. J.; Truhlar, D. G. Modeling the kinetics of bimolecular reactions Chem. Rev. 2006, 106, 4518-4584
-
(2006)
Chem. Rev.
, vol.106
, pp. 4518-4584
-
-
Fernández-Ramos, A.1
Miller, J.A.2
Klippenstein, S.J.3
Truhlar, D.G.4
-
6
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
-
Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations J. Comput. Chem. 1983, 4, 187-217
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 187-217
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
7
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
MacKerell, A. D., Jr.; Bashford, D.; Bellott, M.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom empirical potential for molecular modeling and dynamics studies of proteins J. Phys. Chem. B 1998, 102, 3586-3616
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
Mackerell Jr., A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack Jr., R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-Mccarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher III, W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
8
-
-
3142714765
-
Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanmics in reproducing protein conformational distributions in molecular dynamics simulations
-
Mackerell, A. D., Jr.; Feig, M.; Brooks, C. L. Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanmics in reproducing protein conformational distributions in molecular dynamics simulations J. Comput. Chem. 2004, 25, 1400-1415
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1400-1415
-
-
Mackerell Jr., A.D.1
Feig, M.2
Brooks, C.L.3
-
9
-
-
76249087938
-
CHARMM general force filed: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
-
Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Gubench, O.; Lopes, P.; Vorobyov, I.; Mackerell, A. D., Jr. CHARMM general force filed: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields J. Comput. Chem. 2010, 31, 671-690
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 671-690
-
-
Vanommeslaeghe, K.1
Hatcher, E.2
Acharya, C.3
Kundu, S.4
Zhong, S.5
Shim, J.6
Darian, E.7
Gubench, O.8
Lopes, P.9
Vorobyov, I.10
Mackerell Jr., A.D.11
-
10
-
-
84988053694
-
An all-atom force field for simulations of proteins and nucleic acids
-
Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. An all-atom force field for simulations of proteins and nucleic acids J. Comput. Chem. 1986, 7, 230-252
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 230-252
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
11
-
-
0029011701
-
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz Jr., K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
12
-
-
33748518255
-
Comparison of multiple Amber force fields and development of improved protein backbone parameters
-
Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Comparison of multiple Amber force fields and development of improved protein backbone parameters Protein 2006, 65, 712-725
-
(2006)
Protein
, vol.65
, pp. 712-725
-
-
Hornak, V.1
Abel, R.2
Okur, A.3
Strockbine, B.4
Roitberg, A.5
Simmerling, C.6
-
13
-
-
34250318638
-
Refinement of the AMBER force field for nucleic acids: Improving the description of α/γ conformers
-
Pérez, A.; Marchán, I.; Svozil, D.; Sponer, J.; Cheatham, T. E.; Laughton, C. A.; Orozco, M. Refinement of the AMBER force field for nucleic acids: Improving the description of α/γ conformers Biophys. J. 2007, 92, 3817-3829
-
(2007)
Biophys. J.
, vol.92
, pp. 3817-3829
-
-
Pérez, A.1
Marchán, I.2
Svozil, D.3
Sponer, J.4
Cheatham, T.E.5
Laughton, C.A.6
Orozco, M.7
-
14
-
-
77953513118
-
Improved side-chain torsion potentials for the Amber ff99SB protein force field
-
Lindorff-Larsen, K.; Piana, S.; Palmo, K.; Maragakis, P.; Klepeis, J. L.; Dror, R. O.; Shaw, D. E. Improved side-chain torsion potentials for the Amber ff99SB protein force field Proteins 2010, 78, 1950-1958
-
(2010)
Proteins
, vol.78
, pp. 1950-1958
-
-
Lindorff-Larsen, K.1
Piana, S.2
Palmo, K.3
Maragakis, P.4
Klepeis, J.L.5
Dror, R.O.6
Shaw, D.E.7
-
15
-
-
0008819754
-
The GROMOS biomolecular simulation program package
-
Scott, W. R. P.; Hunenberger, P. H.; Tironi, I. G.; Mark, A. E.; Billeter, S. R.; Fennen, J.; Torda, A. E.; Huber, T.; Kruger, P.; van Gunsteren, W. F. The GROMOS biomolecular simulation program package J. Phys. Chem. A 1999, 103, 3596-3607
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3596-3607
-
-
Scott, W.R.P.1
Hunenberger, P.H.2
Tironi, I.G.3
Mark, A.E.4
Billeter, S.R.5
Fennen, J.6
Torda, A.E.7
Huber, T.8
Kruger, P.9
Van Gunsteren, W.F.10
-
16
-
-
0024821263
-
Molecular mechanics. The MM3 force field for hydrocarbons. 1
-
Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. Molecular mechanics. The MM3 force field for hydrocarbons. 1 J. Am. Chem. Soc. 1989, 111, 8551-8566
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8551-8566
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
-
17
-
-
0024843595
-
Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics
-
Lii, J.-H.; Allinger, N. L. Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics J. Am. Chem. Soc. 1989, 111, 8566-8575
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8566-8575
-
-
Lii, J.-H.1
Allinger, N.L.2
-
18
-
-
0024804228
-
Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons
-
Lii, J.-H.; Allinger, N. L. Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons J. Am. Chem. Soc. 1989, 111, 8576-8582
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8576-8582
-
-
Lii, J.-H.1
Allinger, N.L.2
-
19
-
-
0000795938
-
Free energies of hydration and pure liquid properties of hydrocarbons from the OPLS all-atom model
-
Kaminski, G.; Duffy, E. M.; Matsui, T.; Jorgensen, W. L. Free energies of hydration and pure liquid properties of hydrocarbons from the OPLS all-atom model J. Phys. Chem. 1994, 98, 13077-13081
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 13077-13081
-
-
Kaminski, G.1
Duffy, E.M.2
Matsui, T.3
Jorgensen, W.L.4
-
20
-
-
0042296402
-
OPLS all-atom force field for carbohydrates
-
Damm, W.; Frontera, A.; Tirado-Rives, J.; Jorgensen, W. L. OPLS all-atom force field for carbohydrates J. Comput. Chem. 1997, 18, 1955-1970
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 1955-1970
-
-
Damm, W.1
Frontera, A.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
21
-
-
29044442254
-
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
-
Jorgensen, W. L.; Tirado-Rives, J. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO J. Comput. Chem. 2005, 26, 1689-1700
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1689-1700
-
-
Jorgensen, W.L.1
Tirado-Rives, J.2
-
22
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
A.K. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations J. Am. Chem. Soc. 1992, 114, 10024-10035
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
23
-
-
0037571112
-
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
-
Halgren, T. A. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 J. Comput. Chem. 1996, 17, 490-519
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 490-519
-
-
Halgren, T.A.1
-
24
-
-
0011134241
-
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
-
Halgren, T. A. Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions J. Comput. Chem. 1996, 17, 520-552
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 520-552
-
-
Halgren, T.A.1
-
25
-
-
0011143599
-
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
-
Halgren, T. A. Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94 J. Comput. Chem. 1996, 17, 553-586
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 553-586
-
-
Halgren, T.A.1
-
26
-
-
0001061464
-
Merck molecular force field. IV. Conformational energies and geometries for MMFF94
-
Halgren, T. A.; Nachbar, R. B. Merck molecular force field. IV. Conformational energies and geometries for MMFF94 J. Comput. Chem. 1996, 17, 587-615
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 587-615
-
-
Halgren, T.A.1
Nachbar, R.B.2
-
27
-
-
2942532422
-
Development and testing of a general Amber force field
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and testing of a general Amber force field J. Comput. Chem. 2004, 25, 1157-1174
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
28
-
-
0000378037
-
Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes
-
Chen, B.; Siepmann, J. I. Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes J. Phys. Chem. B 1999, 103, 5370-5379
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 5370-5379
-
-
Chen, B.1
Siepmann, J.I.2
-
29
-
-
84872358327
-
Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds
-
Rai, N.; Siepmann, J. I. Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds J. Phys. Chem. B 2013, 117, 273-288
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 273-288
-
-
Rai, N.1
Siepmann, J.I.2
-
30
-
-
35948983753
-
Parametrization and validation of intramolecular force fields derived from DFT calculations
-
Cacelli, I.; Prampolini, G. Parametrization and validation of intramolecular force fields derived from DFT calculations J. Chem. Theory. Comput. 2007, 3, 1803-1817
-
(2007)
J. Chem. Theory. Comput.
, vol.3
, pp. 1803-1817
-
-
Cacelli, I.1
Prampolini, G.2
-
31
-
-
84874097192
-
JOYCE and ULYSSES: Integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
-
Barone, V.; Cacelli, I.; De Mitri, N.; Licari, D.; Monti, S.; Prampolini, G. JOYCE and ULYSSES: Integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data Phys. Chem. Chem. Phys. 2013, 15, 3736-3751
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 3736-3751
-
-
Barone, V.1
Cacelli, I.2
De Mitri, N.3
Licari, D.4
Monti, S.5
Prampolini, G.6
-
32
-
-
72449129392
-
Permutationally invariant potential energy surfaces in high dimensionality
-
Braams, B. J.; Bowman, J. M. Permutationally invariant potential energy surfaces in high dimensionality Int. Rev. Phys. Chem. 2009, 28, 577-606
-
(2009)
Int. Rev. Phys. Chem.
, vol.28
, pp. 577-606
-
-
Braams, B.J.1
Bowman, J.M.2
-
33
-
-
77953754266
-
Ab-initio-based potential energy surfaces for complex molecules and molecular complexes
-
Bowman, J. M.; Braams, B. J.; Carter, S.; Chen, C.; Czakó, G.; Fu, B.; Huang, X.; Kamarchik, E.; Sharma, A. R.; Shepler, B. C.; Wang, Y.; Xie, Z. Ab-initio-based potential energy surfaces for complex molecules and molecular complexes J. Phys. Chem. Lett. 2010, 1, 1866-1874
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 1866-1874
-
-
Bowman, J.M.1
Braams, B.J.2
Carter, S.3
Chen, C.4
Czakó, G.5
Fu, B.6
Huang, X.7
Kamarchik, E.8
Sharma, A.R.9
Shepler, B.C.10
Wang, Y.11
Xie, Z.12
-
34
-
-
34248376539
-
Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-density ab initio data points
-
Dawes, R.; Thompson, D. L.; Guo, Y.; Wagner, A. F.; Minkoff, M. Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-density ab initio data points J. Chem. Phys. 2007, 126, 184108
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 184108
-
-
Dawes, R.1
Thompson, D.L.2
Guo, Y.3
Wagner, A.F.4
Minkoff, M.5
-
35
-
-
36849010605
-
Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants
-
Guo, Y.; Tokmakov, I.; Thompson, D. L.; Wagner, A. F.; Minkoff, M. Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants J. Chem. Phys. 2007, 127, 214106
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 214106
-
-
Guo, Y.1
Tokmakov, I.2
Thompson, D.L.3
Wagner, A.F.4
Minkoff, M.5
-
36
-
-
40149094650
-
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
-
Dawes, R.; Thompson, D. L.; Wagner, A. F.; Minkoff, M. Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions J. Chem. Phys. 2008, 128, 084107
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084107
-
-
Dawes, R.1
Thompson, D.L.2
Wagner, A.F.3
Minkoff, M.4
-
37
-
-
0037017208
-
-
Brenner, D. W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. Condens. Matter 2002, 14, 783-802
-
(2002)
Condens. Matter
, vol.14
, pp. 783-802
-
-
Brenner, D.W.1
Shenderova, O.A.2
Harrison, J.A.3
Stuart, S.J.4
Ni, B.5
Sinnott, S.B.6
-
38
-
-
0141932750
-
-
Goddard, W. A. III; Brenner, D. W. Lyshevski, S. E. Iafrate, G. J. CRC Press: Boca Raton, FL, Chapter 24
-
Brenner, D. W.; Shenderova, O. A.; Schall, J. D.; Areshkin, D. A.; Adiga, S.; Harrsion, J. A.; Stuart, S. J. In Handbook of Nanoscience, Engineering, and Technology; Goddard, W. A., III; Brenner, D. W., Lyshevski, S. E., Iafrate, G. J., Eds.; CRC Press: Boca Raton, FL, 2003; Chapter 24.
-
(2003)
Handbook of Nanoscience, Engineering, and Technology
-
-
Brenner, D.W.1
Shenderova, O.A.2
Schall, J.D.3
Areshkin, D.A.4
Adiga, S.5
Harrsion, J.A.6
Stuart, S.J.7
-
39
-
-
0035909763
-
ReaxFF: A reactive force field for hydrocarbons
-
van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A reactive force field for hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 9396-9409
-
-
Van Duin, A.C.T.1
Dasgupta, S.2
Lorant, F.3
Goddard, W.A.4
-
40
-
-
84872388993
-
Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential
-
Kulkarni, A.; Truhlar, D. G.; Goverapet Srinivasan, S.; van Duin, A.; Norman, P.; Schwartzentruber, T. Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential J. Phys. Chem. C 2013, 117, 258-269
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 258-269
-
-
Kulkarni, A.1
Truhlar, D.G.2
Goverapet Srinivasan, S.3
Van Duin, A.4
Norman, P.5
Schwartzentruber, T.6
-
41
-
-
65249119382
-
Valence-bond order (VBO): A new approach to modeling reactive potential energy surfaces for complex systems, materials, and nanoparticles
-
Zhao, M.; Iron, M. A.; Staszewski, P.; Schultz, N. E.; Valero, R.; Truhlar, D. G. Valence-bond order (VBO): A new approach to modeling reactive potential energy surfaces for complex systems, materials, and nanoparticles J. Chem. Theory Comput. 2009, 5, 594-604
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 594-604
-
-
Zhao, M.1
Iron, M.A.2
Staszewski, P.3
Schultz, N.E.4
Valero, R.5
Truhlar, D.G.6
-
42
-
-
84962367344
-
Methods and applications of combined quantum mechanical and molecular mechanical potentials
-
Gao, J. Methods and applications of combined quantum mechanical and molecular mechanical potentials Rev. Comp. Chem. 1996, 7, 119-185
-
(1996)
Rev. Comp. Chem.
, vol.7
, pp. 119-185
-
-
Gao, J.1
-
43
-
-
0032711930
-
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
-
Monard, G.; Merz, K. M., Jr. Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems Acc. Chem. Res. 1999, 32, 904-911
-
(1999)
Acc. Chem. Res.
, vol.32
, pp. 904-911
-
-
Monard, G.1
Merz Jr., K.M.2
-
44
-
-
0036025446
-
Quantum mechanical methods for enzyme kinetics
-
Gao, J.; Truhlar, D. G. Quantum mechanical methods for enzyme kinetics Annu. Rev. Phys. Chem. 2002, 53, 467-505
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 467-505
-
-
Gao, J.1
Truhlar, D.G.2
-
45
-
-
21244497608
-
Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis
-
Friesner, R. A.; Guallar, V. Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis Annu. Rev. Phys. Chem. 2005, 56, 389-427
-
(2005)
Annu. Rev. Phys. Chem.
, vol.56
, pp. 389-427
-
-
Friesner, R.A.1
Guallar, V.2
-
46
-
-
33846570818
-
QM/MM: What have we learned, where are we, and where do we go from here?
-
Lin, H.; Truhlar, D. G. QM/MM: What have we learned, where are we, and where do we go from here? Theor. Chem. Acc. 2007, 117, 185-199
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 185-199
-
-
Lin, H.1
Truhlar, D.G.2
-
47
-
-
43949083733
-
Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
-
Hu, H.; Yang, W. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods Annu. Rev. Phys. Chem. 2008, 59, 573-601
-
(2008)
Annu. Rev. Phys. Chem.
, vol.59
, pp. 573-601
-
-
Hu, H.1
Yang, W.2
-
48
-
-
60349127442
-
QM/MM methods for biomolecular systems
-
Senn, H. M.; Thiel, W. QM/MM methods for biomolecular systems Angew. Chem., Int. Ed. 2009, 48, 1198-1229
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 1198-1229
-
-
Senn, H.M.1
Thiel, W.2
-
51
-
-
0038926454
-
Torsional internal coordinates in normal coordinate calculations
-
Williams, I. H. Torsional internal coordinates in normal coordinate calculations J. Mol. Spectrosc. 1977, 66, 288-301
-
(1977)
J. Mol. Spectrosc.
, vol.66
, pp. 288-301
-
-
Williams, I.H.1
-
52
-
-
0042614295
-
Matrix-method of vibrational analysis. 2. Theory and worked examples of the construction of the B-matrix
-
McIntosh, D. F.; Michaelian, K. H.; Wilson, G. F. Matrix-method of vibrational analysis. 2. Theory and worked examples of the construction of the B-matrix Can. J. Spectrosc. 1979, 24, 65-74
-
(1979)
Can. J. Spectrosc.
, vol.24
, pp. 65-74
-
-
McIntosh, D.F.1
Michaelian, K.H.2
Wilson, G.F.3
-
53
-
-
70450206724
-
-
Revision D.01, Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision D.01, Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, Ö.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
54
-
-
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
-
55
-
-
0347170005
-
Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbitals studies of organic molecules
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbitals studies of organic molecules J. Chem. Phys. 1972, 56, 2257-2261
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
56
-
-
33748545144
-
The influence of polarization functions on molecular orbital hydrogenation energies
-
Hariharan, P. C.; Pople, J. A. The influence of polarization functions on molecular orbital hydrogenation energies Theoretica. Chimica. Acta. 1973, 3, 213-222
-
(1973)
Theoretica. Chimica. Acta.
, vol.3
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
57
-
-
84986468715
-
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements Li-F
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements Li-F J. Comput. Chem. 1983, 4, 294-301
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer V. P, R.4
-
58
-
-
0035323798
-
Modern aspects of the Jahn-Teller effect: Theory and application to molecular problem
-
Bersuker, I. B. Modern aspects of the Jahn-Teller effect: Theory and application to molecular problem Chem. Rev. 2001, 101, 1067-1114
-
(2001)
Chem. Rev.
, vol.101
, pp. 1067-1114
-
-
Bersuker, I.B.1
-
59
-
-
0001493119
-
Comparative study of potential energy functions for diatomic molecules
-
Varshni, Y. P. Comparative study of potential energy functions for diatomic molecules Rev. Mod. Phys. 1957, 29, 664-682
-
(1957)
Rev. Mod. Phys.
, vol.29
, pp. 664-682
-
-
Varshni, Y.P.1
-
60
-
-
84896311883
-
-
Erratum 1959, 31, 839-839.
-
(1959)
Erratum
, vol.31
, pp. 839-839
-
-
-
61
-
-
36149011415
-
Comparative study of empirical internuclear potential functions
-
Steele, D.; Lippincott, E. R.; Vanderslice, J. T. Comparative study of empirical internuclear potential functions Rev. Mod. Phys. 1962, 34, 239-251
-
(1962)
Rev. Mod. Phys.
, vol.34
, pp. 239-251
-
-
Steele, D.1
Lippincott, E.R.2
Vanderslice, J.T.3
-
62
-
-
4243794781
-
Dissociation potential for breaking a C-H bond in methane
-
Brown, F. B.; Truhlar, D. G. Dissociation potential for breaking a C-H bond in methane Chem. Phys. Lett. 1985, 113, 441-446
-
(1985)
Chem. Phys. Lett.
, vol.113
, pp. 441-446
-
-
Brown, F.B.1
Truhlar, D.G.2
-
63
-
-
15944395860
-
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
-
Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives J. Am. Chem. Soc. 1979, 101, 2550-2560
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 2550-2560
-
-
Pulay, P.1
Fogarasi, G.2
Pang, F.3
Boggs, J.E.4
-
64
-
-
0036531962
-
POTLIB 2001: A potential energy surface library for chemical systems
-
Duchovic, R. J.; Volobuev, Y. L.; Lynch, G. C.; Allison, T. C.; Corchado, J. C.; Truhlar, D. G.; Wagner, A. F.; Garrett, B. C. POTLIB 2001: A potential energy surface library for chemical systems Comput. Phys, Commun. 2004, 144, 169-187
-
(2004)
Comput. Phys, Commun.
, vol.144
, pp. 169-187
-
-
Duchovic, R.J.1
Volobuev, Y.L.2
Lynch, G.C.3
Allison, T.C.4
Corchado, J.C.5
Truhlar, D.G.6
Wagner, A.F.7
Garrett, B.C.8
-
65
-
-
84896272319
-
-
Erratum 2004, 156, 319-322.
-
(2004)
Erratum
, vol.156
, pp. 319-322
-
-
-
66
-
-
84896260502
-
-
(accessed Dec. 11, 2013).
-
Duchovic, R. J.; Volobuev, Y. L.; Lynch, G. C.; Jasper, A. W.; Truhlar, D. G.; Allison, T. C.; Wagner, A. F.; Garrett, B. C.; Espinosa-Garcia, J.; Corchado, J. C. POTLIB: An Online Library of Potential Energy Surfaces. http://comp.chem.umn.edu/potlib/ (accessed Dec. 11, 2013).
-
POTLIB: An Online Library of Potential Energy Surfaces
-
-
Duchovic, R.J.1
Volobuev, Y.L.2
Lynch, G.C.3
Jasper, A.W.4
Truhlar, D.G.5
Allison, T.C.6
Wagner, A.F.7
Garrett, B.C.8
Espinosa-Garcia, J.9
Corchado, J.C.10
-
67
-
-
0000518878
-
Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine
-
Pongor, G.; Fogarezi, G.; Boggs, J. E.; Pulay, P. Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine J. Mol. Spectrosc. 1985, 114, 445-453
-
(1985)
J. Mol. Spectrosc.
, vol.114
, pp. 445-453
-
-
Pongor, G.1
Fogarezi, G.2
Boggs, J.E.3
Pulay, P.4
-
68
-
-
0001186664
-
Ab initio derived spectroscopic quality force fileds for molecular modeling and dynamics
-
Dasgupta, S.; Brameld, K. A.; Fan, C.-F.; Goddard, W. A., III. Ab initio derived spectroscopic quality force fileds for molecular modeling and dynamics Spectrochim. Acta 1997, 53, 1347-1363
-
(1997)
Spectrochim. Acta
, vol.53
, pp. 1347-1363
-
-
Dasgupta, S.1
Brameld, K.A.2
Fan, C.-F.3
Goddard III, W.A.4
-
69
-
-
0001156344
-
Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates
-
Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates J. Chem. Phys. 1998, 108, 8302-8316
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 8302-8316
-
-
Thompson, K.C.1
Jordan, M.J.T.2
Collins, M.A.3
-
70
-
-
77749328054
-
Gradient-based multiconfiguration shepard interpolation for generating potential energy surfaces for polyatomic reactions
-
Tishchenko, O.; Truhlar, D. G. Gradient-based multiconfiguration shepard interpolation for generating potential energy surfaces for polyatomic reactions J. Chem. Phys. 2010, 132, 084109
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 084109
-
-
Tishchenko, O.1
Truhlar, D.G.2
-
71
-
-
84882413924
-
Diabatic molecular orbitals, potential energies, and potential energy surface coupling by fourfold for photodissociation of phenol
-
Xu, X.; Yang, K. R.; Truhlar, D. G. Diabatic molecular orbitals, potential energies, and potential energy surface coupling by fourfold for photodissociation of phenol J. Chem. Theory Comput. 2013, 9, 3612-3625
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3612
-
-
Xu, X.1
Yang, K.R.2
Truhlar, D.G.3
|