-
1
-
-
0034314630
-
Theoretical methods for the description of the solvent effect in biomolecular systems
-
Orozco M, Luque FJ. Theoretical methods for the description of the solvent effect in biomolecular systems. Chem Rev 2000, 100:4187-4225.
-
(2000)
Chem Rev
, vol.100
, pp. 4187-4225
-
-
Orozco, M.1
Luque, F.J.2
-
3
-
-
84961980477
-
Quantum mechanical continuum solvation models
-
Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chem Rev 2005, 105:2999-3094.
-
(2005)
Chem Rev
, vol.105
, pp. 2999-3094
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
4
-
-
4243810035
-
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum7classical approaches
-
Åqvist J, Warshel A. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum7classical approaches. Chem Rev 1993, 93:2523-2544.
-
(1993)
Chem Rev
, vol.93
, pp. 2523-2544
-
-
Åqvist, J.1
Warshel, A.2
-
5
-
-
0032711930
-
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
-
Monard G, Merz Jr. KM. 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
-
6
-
-
0001135663
-
-
Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaffer III HF, Schreiner PR, eds. Chichester: John Wiley & Sons
-
Ruiz-López MF, Rivail JL. In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaffer III HF, Schreiner PR, eds. Encyclopedia of Computational Chemistry. Vol 1. Chichester: John Wiley & Sons; 1998, 437-448.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.1
, pp. 437-448
-
-
Ruiz-López, M.F.1
Rivail, J.L.2
-
8
-
-
33646943202
-
Molecular dynamics: survey of methods for simulating the activity of proteins
-
Adcock SA, McCammon JA. Molecular dynamics: survey of methods for simulating the activity of proteins. Chem Rev 2006, 106:1589-1615.
-
(2006)
Chem Rev
, vol.106
, pp. 1589-1615
-
-
Adcock, S.A.1
McCammon, J.A.2
-
10
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML. Comparison of simple potential functions for simulating liquid water. J Chem Phys 1983, 79:926-935.
-
(1983)
J Chem Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
11
-
-
34250473173
-
Theoretical investigations on the solvation process
-
Bonaccorsi R, Petrongolo C, Scrocco E, Tomasi J. Theoretical investigations on the solvation process. Theor Chim Acta 1971, 20:331-342.
-
(1971)
Theor Chim Acta
, vol.20
, pp. 331-342
-
-
Bonaccorsi, R.1
Petrongolo, C.2
Scrocco, E.3
Tomasi, J.4
-
12
-
-
0342877286
-
Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application formamide, methanol, and formic acid
-
Momany FA. Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application formamide, methanol, and formic acid. J Phys Chem 1978, 82:592-601.
-
(1978)
J Phys Chem
, vol.82
, pp. 592-601
-
-
Momany, F.A.1
-
13
-
-
84986513563
-
Representation of the molecular electrostatic potential by a net atomic charge model
-
Cox SR, Williams DE. Representation of the molecular electrostatic potential by a net atomic charge model. J Comput Chem 1981, 2:304-323.
-
(1981)
J Comput Chem
, vol.2
, pp. 304-323
-
-
Cox, S.R.1
Williams, D.E.2
-
14
-
-
11144235131
-
A combined QM/MM approach to protein-ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors
-
Hensen C, Hermann JC, Nam K, Ma S, Gao J, Höltje HD. A combined QM/MM approach to protein-ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors. J Med Chem 2004, 47:6673-6680.
-
(2004)
J Med Chem
, vol.47
, pp. 6673-6680
-
-
Hensen, C.1
Hermann, J.C.2
Nam, K.3
Ma, S.4
Gao, J.5
Höltje, H.D.6
-
15
-
-
77950865843
-
Many-body polarization effects and the membrane dipole potential
-
Harder MacKerell AD Jr, Roux B. Many-body polarization effects and the membrane dipole potential. J Am Chem Soc 2009, 131:2760-2761.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 2760-2761
-
-
Harder MacKerell Jr., A.D.1
Roux, B.2
-
17
-
-
20344368593
-
A quantum mechanical polarizable force field for biomolecular interactions
-
Donchev AG, Ozrin VD, Subbotin MV, Tarasov OV, Tarasov VI. A quantum mechanical polarizable force field for biomolecular interactions. Proc Natl Acad Sci USA 2005, 102:7829-7834.
-
(2005)
Proc Natl Acad Sci USA
, vol.102
, pp. 7829-7834
-
-
Donchev, A.G.1
Ozrin, V.D.2
Subbotin, M.V.3
Tarasov, O.V.4
Tarasov, V.I.5
-
18
-
-
33846087320
-
Quantum mechanical polarizable force field (QMPFF3): refinement and validation of the dispersion interaction for aromatic carbon
-
Donchev AG, Galkin NG, Pereyaslavets LB, Tarasov VI. Quantum mechanical polarizable force field (QMPFF3): refinement and validation of the dispersion interaction for aromatic carbon. J Chem Phys 2007, 125:244107-244119.
-
(2007)
J Chem Phys
, vol.125
, pp. 244107-244119
-
-
Donchev, A.G.1
Galkin, N.G.2
Pereyaslavets, L.B.3
Tarasov, V.I.4
-
19
-
-
22844446113
-
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-reange contributions. Comparisons with parallel ab initio computations
-
Gresh N, Piquemal J-P, Krauss M. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-reange contributions. Comparisons with parallel ab initio computations. J Comput Chem 2005, 26:1113-1130.
-
(2005)
J Comput Chem
, vol.26
, pp. 1113-1130
-
-
Gresh, N.1
Piquemal, J.-P.2
Krauss, M.3
-
20
-
-
34548729444
-
Toward a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential
-
Piquemal J-P, Chevreau H, Gresh N. Toward a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential. J Chem Theor Comput 2007, 3:824-837.
-
(2007)
J Chem Theor Comput
, vol.3
, pp. 824-837
-
-
Piquemal, J.-P.1
Chevreau, H.2
Gresh, N.3
-
21
-
-
36649010414
-
Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy
-
Gresh N, Cisneros GA, Darden TA, Piquemal J-P. Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy. J Chem Theor Comput 2007, 3:1960-1986.
-
(2007)
J Chem Theor Comput
, vol.3
, pp. 1960-1986
-
-
Gresh, N.1
Cisneros, G.A.2
Darden, T.A.3
Piquemal, J.-P.4
-
22
-
-
0036890275
-
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
-
Ren P, Ponder JW. Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations. J Comput Chem 2002, 23:1497-1506.
-
(2002)
J Comput Chem
, vol.23
, pp. 1497-1506
-
-
Ren, P.1
Ponder, J.W.2
-
23
-
-
0037899660
-
Polarizable atomic multipole water model for molecular mechanics simulation
-
Ren P, Ponder JW. Polarizable atomic multipole water model for molecular mechanics simulation. J Phys Chem B 2003, 107:5933-5947.
-
(2003)
J Phys Chem B
, vol.107
, pp. 5933-5947
-
-
Ren, P.1
Ponder, J.W.2
-
24
-
-
0346850017
-
Ion solvation thermodynamics from simulation with a polarizable force field
-
Grossfield A, Ren P, Ponder JW. Ion solvation thermodynamics from simulation with a polarizable force field. J Am Chem Soc 2003, 125:15671-15682.
-
(2003)
J Am Chem Soc
, vol.125
, pp. 15671-15682
-
-
Grossfield, A.1
Ren, P.2
Ponder, J.W.3
-
25
-
-
4444375419
-
Temperature and pressure dependence of the AMOEBA water model
-
Ren P, Ponder JW. Temperature and pressure dependence of the AMOEBA water model. J Phys Chem B 2004, 108:13427-13437.
-
(2004)
J Phys Chem B
, vol.108
, pp. 13427-13437
-
-
Ren, P.1
Ponder, J.W.2
-
26
-
-
77749298172
-
Current status of the AMEOBA polarizable force field
-
Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA Jr, et al. Current status of the AMEOBA polarizable force field. J Phys Chem B 2010, 114:2549-2564.
-
(2010)
J Phys Chem B
, vol.114
, pp. 2549-2564
-
-
Ponder, J.W.1
Wu, C.2
Ren, P.3
Pande, V.S.4
Chodera, J.D.5
Schnieders, M.J.6
Haque, I.7
Mobley, D.L.8
Lambrecht, D.S.9
DiStasio Jr., R.A.10
-
27
-
-
84987133653
-
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
-
Kitaura K, Morokuma K. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int J Quantum Chem 1976, 10:325-340.
-
(1976)
Int J Quantum Chem
, vol.10
, pp. 325-340
-
-
Kitaura, K.1
Morokuma, K.2
-
28
-
-
84990706257
-
Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect
-
Sokalski WA, Roszak S, Hariharan PC, Kaufman J. Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect. Int J Quantum Chem 1983, 23:847-854.
-
(1983)
Int J Quantum Chem
, vol.23
, pp. 847-854
-
-
Sokalski, W.A.1
Roszak, S.2
Hariharan, P.C.3
Kaufman, J.4
-
29
-
-
0000067541
-
Counterpoise corrections to the interaction energy components in bimolecular complexes
-
Cammi R, Bonaccorsi R, Tomasi J. Counterpoise corrections to the interaction energy components in bimolecular complexes 1985, 68:271-283.
-
(1985)
, vol.68
, pp. 271-283
-
-
Cammi, R.1
Bonaccorsi, R.2
Tomasi, J.3
-
30
-
-
11344254295
-
n molecules from derivative Hartree-Fock theory
-
n molecules from derivative Hartree-Fock theory. J Phys Chem 1987, 91:1749-1754.
-
(1987)
J Phys Chem
, vol.91
, pp. 1749-1754
-
-
Liu, S.Y.1
Dykstra, C.E.2
-
31
-
-
18044402688
-
Distributed polarizabilities derived from induction energies: a finite perturbation approach
-
Celebi N, Angyán JG, Dehez F, Millot C, Chipot C. Distributed polarizabilities derived from induction energies: a finite perturbation approach. J Chem Phys 2000, 112:2709-2717.
-
(2000)
J Chem Phys
, vol.112
, pp. 2709-2717
-
-
Celebi, N.1
Angyán, J.G.2
Dehez, F.3
Millot, C.4
Chipot, C.5
-
32
-
-
0038073365
-
Energy partitioning of the self-consistent field interaction energy of ScCO
-
Frey R, Davidson ER. Energy partitioning of the self-consistent field interaction energy of ScCO. J Chem Phys 1989, 90:5555-5562.
-
(1989)
J Chem Phys
, vol.90
, pp. 5555-5562
-
-
Frey, R.1
Davidson, E.R.2
-
33
-
-
0001938990
-
Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy
-
Cybulski SM, Scheiner S. Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+...NH3 Chem Phys Lett 1990, 166:57-64.
-
(1990)
(NH4)+...NH3 Chem Phys Lett
, vol.166
, pp. 57-64
-
-
Cybulski, S.M.1
Scheiner, S.2
-
34
-
-
27844483380
-
Energy decomposition analyses for many-body interaction and application to water complexes
-
Chen W, Gordon MS. Energy decomposition analyses for many-body interaction and application to water complexes. J Phys Chem 1996, 100:14316-14328.
-
(1996)
J Phys Chem
, vol.100
, pp. 14316-14328
-
-
Chen, W.1
Gordon, M.S.2
-
35
-
-
0037943839
-
Frozen fragment reduced variational sapce analysis of hydrogen bonding interactions. Application to the water dimer
-
Stevens WJ, Fink WH. Frozen fragment reduced variational sapce analysis of hydrogen bonding interactions. Application to the water dimer. Chem Phys Lett 1987, 139:15-22.
-
(1987)
Chem Phys Lett
, vol.139
, pp. 15-22
-
-
Stevens, W.J.1
Fink, W.H.2
-
36
-
-
30344476109
-
Natural energy decomposition analysis: extension to density functional methods and analysis of cooperative effects in water
-
Glendening E. Natural energy decomposition analysis: extension to density functional methods and analysis of cooperative effects in water. J Phys Chem A 2005, 109:11936-11940.
-
(2005)
J Phys Chem A
, vol.109
, pp. 11936-11940
-
-
Glendening, E.1
-
37
-
-
33846595219
-
Pair interaction energy decomposition analysis
-
Fedorov DG, Kitaura K. Pair interaction energy decomposition analysis. J Comput Chem 2006, 28:222-237.
-
(2006)
J Comput Chem
, vol.28
, pp. 222-237
-
-
Fedorov, D.G.1
Kitaura, K.2
-
38
-
-
0001312393
-
Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes
-
Jeziorski B, Moszynski R, Szalewicz K. Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes. Chem Rev 1994, 94:1887-1930.
-
(1994)
Chem Rev
, vol.94
, pp. 1887-1930
-
-
Jeziorski, B.1
Moszynski, R.2
Szalewicz, K.3
-
39
-
-
0037052557
-
Intermolecular forces from asymptotically corrected density functional description of monomers
-
Misquitta J, Szalewicz K. Intermolecular forces from asymptotically corrected density functional description of monomers. Chem Phys Lett 2002, 357:301-306.
-
(2002)
Chem Phys Lett
, vol.357
, pp. 301-306
-
-
Misquitta, J.1
Szalewicz, K.2
-
40
-
-
0037123613
-
First-order intermolecular interaction energies from Kohn-Sham orbitals
-
Hesselmann A, Jansen G. First-order intermolecular interaction energies from Kohn-Sham orbitals. Chem Phys Lett 2002, 357:464-470.
-
(2002)
Chem Phys Lett
, vol.357
, pp. 464-470
-
-
Hesselmann, A.1
Jansen, G.2
-
41
-
-
39049149631
-
Stacking energies for average B-DNA structures from the combined density functional theory and symmetry-adapted perturbation theory approach
-
Fiethen A, Jansen G, Hesselmann A, Schütz M. Stacking energies for average B-DNA structures from the combined density functional theory and symmetry-adapted perturbation theory approach. J Am Chem Soc 2008, 130:1802-1803.
-
(2008)
J Am Chem Soc
, vol.130
, pp. 1802-1803
-
-
Fiethen, A.1
Jansen, G.2
Hesselmann, A.3
Schütz, M.4
-
42
-
-
54849438995
-
- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbital theories
-
- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbital theories. J Phys Chem A 2008, 112:9895-9905.
-
(2008)
J Phys Chem A
, vol.112
, pp. 9895-9905
-
-
Szatylowicz, H.1
Krygowski, T.M.2
Panek, J.J.3
Jezierska, A.4
-
43
-
-
43449087625
-
Induction effects in metal cation-benzene complexes
-
Soteras I, Orozco M, Luque FJ. Induction effects in metal cation-benzene complexes. Phys Chem Chem Phys 2008, 10:2616-2624.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 2616-2624
-
-
Soteras, I.1
Orozco, M.2
Luque, F.J.3
-
44
-
-
47149109408
-
Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses
-
Riley KE, Hobza P. Investigations into the nature of halogen bonding including symmetry adapted perturbation theory analyses. J Chem Theor Comput 2008, 4:232-242.
-
(2008)
J Chem Theor Comput
, vol.4
, pp. 232-242
-
-
Riley, K.E.1
Hobza, P.2
-
45
-
-
34447120067
-
Calculating intermolecular potentials with SIMPER: the water-nitrogen and water-oxygen interactions, dispersion energy coefficients, and preliminary results for larger molecules
-
Wheatley RJ, Lilestolen TC. Calculating intermolecular potentials with SIMPER: the water-nitrogen and water-oxygen interactions, dispersion energy coefficients, and preliminary results for larger molecules. Int Rev Phys Chem 2007, 26:449-485.
-
(2007)
Int Rev Phys Chem
, vol.26
, pp. 449-485
-
-
Wheatley, R.J.1
Lilestolen, T.C.2
-
46
-
-
3042780234
-
Intermolecular potential energy extrapolation method for weakly bound systems: Ar2, Ar-H2 and AR-HF dimers
-
Bichoutskaia E, Tulegenov AS, Wheatley RJ. Intermolecular potential energy extrapolation method for weakly bound systems: Ar2, Ar-H2 and AR-HF dimers. Mol Phys 2004, 102:567-577.
-
(2004)
Mol Phys
, vol.102
, pp. 567-577
-
-
Bichoutskaia, E.1
Tulegenov, A.S.2
Wheatley, R.J.3
-
47
-
-
0035138053
-
The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry
-
Gordon MS, Freitag MA, Bandyopadhyay P, Jensen JH, Kairys V, Stevens WJ. The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry. J Phys Chem A 2001, 105:293-307.
-
(2001)
J Phys Chem A
, vol.105
, pp. 293-307
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
48
-
-
34548786766
-
The effective fragment potential: a general method for predicting intermolecular interactions
-
Gordon MS, Slipchenko LV, Li H, Jensen JH. The effective fragment potential: a general method for predicting intermolecular interactions. Ann Rep Comput Chem 2007, 3:177-193.
-
(2007)
Ann Rep Comput Chem
, vol.3
, pp. 177-193
-
-
Gordon, M.S.1
Slipchenko, L.V.2
Li, H.3
Jensen, J.H.4
-
49
-
-
33748481964
-
Charge equilibration for molecular dynamics simulations
-
Rappé AK, Goddard WA III. Charge equilibration for molecular dynamics simulations. J Phys Chem 1991, 95:3358-3363.
-
(1991)
J Phys Chem
, vol.95
, pp. 3358-3363
-
-
Rappé, A.K.1
Goddard, W.I.2
-
50
-
-
36448999850
-
Dynamical fluctuating charge force fields: application to liquid water
-
Rick SW, Stuart SJ, Berne BJ. Dynamical fluctuating charge force fields: application to liquid water. J Chem Phys 1994, 101:6141-6156.
-
(1994)
J Chem Phys
, vol.101
, pp. 6141-6156
-
-
Rick, S.W.1
Stuart, S.J.2
Berne, B.J.3
-
51
-
-
1542276274
-
A novel Monte Carlo algorithm for polarizable force fields: application to a fluctuating charge model for water
-
Martin MG, Chen B, Siepmann JI. A novel Monte Carlo algorithm for polarizable force fields: application to a fluctuating charge model for water. J Chem Phys 1998, 108:3383-3385.
-
(1998)
J Chem Phys
, vol.108
, pp. 3383-3385
-
-
Martin, M.G.1
Chen, B.2
Siepmann, J.I.3
-
52
-
-
0000705154
-
Parametrizing a polarizable force field from ab initio data. I. the fluctuating point charge model
-
Banks JL, Kaminsky GA, Zhou R, Mainz DT, Berne BJ, Friesner RA. Parametrizing a polarizable force field from ab initio data. I. the fluctuating point charge model. J Chem Phys 1999, 110:741-754.
-
(1999)
J Chem Phys
, vol.110
, pp. 741-754
-
-
Banks, J.L.1
Kaminsky, G.A.2
Zhou, R.3
Mainz, D.T.4
Berne, B.J.5
Friesner, R.A.6
-
53
-
-
0034630796
-
A chemical potential equalization model for treating polarization in molecular mechanical force fields
-
Bret C, Field MJ, Hemmingsen L. A chemical potential equalization model for treating polarization in molecular mechanical force fields. Mol Phys 2000, 98:751-763.
-
(2000)
Mol Phys
, vol.98
, pp. 751-763
-
-
Bret, C.1
Field, M.J.2
Hemmingsen, L.3
-
54
-
-
33947091822
-
An atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities
-
Applequist J, Carl JR, Fung K-K. An atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities. J Am Chem Soc 1972, 94:2952-2960.
-
(1972)
J Am Chem Soc
, vol.94
, pp. 2952-2960
-
-
Applequist, J.1
Carl, J.R.2
Fung, K.-K.3
-
55
-
-
0017100947
-
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
Warshel A, Levitt M. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol 1976, 103:227-249.
-
(1976)
J Mol Biol
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
56
-
-
0001003346
-
Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions
-
Caldwell J, Dang LX, Kollman PA. Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions. J Am Chem Soc 1990, 112:9144-9147.
-
(1990)
J Am Chem Soc
, vol.112
, pp. 9144-9147
-
-
Caldwell, J.1
Dang, L.X.2
Kollman, P.A.3
-
57
-
-
0442311067
-
Development of an accurate and robust polarizable molecular mechanics force field from ab initio quantum chemistry
-
Kaminski GA, Stern HA, Berne BJ, Friesner RA. Development of an accurate and robust polarizable molecular mechanics force field from ab initio quantum chemistry. J Phys Chem A 2004, 108:621-627.
-
(2004)
J Phys Chem A
, vol.108
, pp. 621-627
-
-
Kaminski, G.A.1
Stern, H.A.2
Berne, B.J.3
Friesner, R.A.4
-
58
-
-
15244349932
-
Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms
-
Chipot C, Ángyán JG. Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms. New J Chem 2005, 29:411-420.
-
(2005)
New J Chem
, vol.29
, pp. 411-420
-
-
Chipot, C.1
Ángyán, J.G.2
-
59
-
-
0037693073
-
OPEP: a tool for the optimal partitioning of electric properties
-
Angyán JG, Chipot C, Dehez F, Hättig C, Jansen G, Millot C. OPEP: a tool for the optimal partitioning of electric properties. J Comput Chem 2003, 24:997-1008.
-
(2003)
J Comput Chem
, vol.24
, pp. 997-1008
-
-
Angyán, J.G.1
Chipot, C.2
Dehez, F.3
Hättig, C.4
Jansen, G.5
Millot, C.6
-
60
-
-
0041878923
-
Modeling induced polarization with classical Drude oscillators: theory and molecular dynamics simulation algorithm
-
Lamoureux G, Roux B. Modeling induced polarization with classical Drude oscillators: theory and molecular dynamics simulation algorithm. J Chem Phys 2003, 119:3025-3039.
-
(2003)
J Chem Phys
, vol.119
, pp. 3025-3039
-
-
Lamoureux, G.1
Roux, B.2
-
61
-
-
0141704114
-
A simple polarizable model of water based on classical Drude oscillators
-
Lamoureux G, MacKerell AD Jr, Roux B. A simple polarizable model of water based on classical Drude oscillators. J Chem Phys 2003, 119:5185-5197.
-
(2003)
J Chem Phys
, vol.119
, pp. 5185-5197
-
-
Lamoureux, G.1
MacKerell, A.J.2
Roux, B.3
-
62
-
-
0037260956
-
Development of a simple, self-consistent polarizable model for liquid water
-
Yu H, Hansson T, van Gunsteren WF. Development of a simple, self-consistent polarizable model for liquid water. J Chem Phys 2003, 118:221-234.
-
(2003)
J Chem Phys
, vol.118
, pp. 221-234
-
-
Yu, H.1
Hansson, T.2
van Gunsteren, W.F.3
-
63
-
-
36649022649
-
On the calculation of atomic forces in classical simulation using the charge-on-spring method to explicitly treat electronic polarization
-
Geerke DP, van Gunsteren WF. On the calculation of atomic forces in classical simulation using the charge-on-spring method to explicitly treat electronic polarization. J Chem Theor Comput 2007, 3:2128-2137.
-
(2007)
J Chem Theor Comput
, vol.3
, pp. 2128-2137
-
-
Geerke, D.P.1
van Gunsteren, W.F.2
-
64
-
-
34047226258
-
Polarizable empirical force field for aromatic compounds based on the classical Drude oscillator
-
Lopes PEM, Lamoureux G, Roux B, MacKerell AD Jr. Polarizable empirical force field for aromatic compounds based on the classical Drude oscillator. J Phys Chem B 2007, 111:2873-2885.
-
(2007)
J Phys Chem B
, vol.111
, pp. 2873-2885
-
-
Lopes, P.E.M.1
Lamoureux, G.2
Roux, B.3
MacKerell, A.J.4
-
65
-
-
0000134202
-
Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models
-
Dehez F, Chipot C, Millot C, Angyán JG. Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models. Chem Phys Lett 2001, 338:180-188.
-
(2001)
Chem Phys Lett
, vol.338
, pp. 180-188
-
-
Dehez, F.1
Chipot, C.2
Millot, C.3
Angyán, J.G.4
-
66
-
-
0345720252
-
Additivity methods in molecular polarizability
-
Miller KJ. Additivity methods in molecular polarizability. J Am Chem Soc 1990, 112:8533-8542.
-
(1990)
J Am Chem Soc
, vol.112
, pp. 8533-8542
-
-
Miller, K.J.1
-
67
-
-
0001456891
-
Static dipole polarizabilities or organic molecules: ab initio calculations and a predictive model
-
Stout JM, Dykstra CE. Static dipole polarizabilities or organic molecules: ab initio calculations and a predictive model. J Am Chem Soc 1995, 117:5127-5132.
-
(1995)
J Am Chem Soc
, vol.117
, pp. 5127-5132
-
-
Stout, J.M.1
Dykstra, C.E.2
-
68
-
-
3042524904
-
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
-
Bayly CI, Cieplak P, Cornell WD, Kollman PA. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J Phys Chem 1993, 97:10269-10280.
-
(1993)
J Phys Chem
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
69
-
-
0000560203
-
Fluctuating charge, polarizable dipole, and combined models: parameterization from ab initio quantum chemistry
-
Stern HA, Kaminski GA, Banks JL, Zhou R, Berne BJ, Friesner RA. Fluctuating charge, polarizable dipole, and combined models: parameterization from ab initio quantum chemistry. J Phys Chem B 1999, 103:4730-4737.
-
(1999)
J Phys Chem B
, vol.103
, pp. 4730-4737
-
-
Stern, H.A.1
Kaminski, G.A.2
Banks, J.L.3
Zhou, R.4
Berne, B.J.5
Friesner, R.A.6
-
70
-
-
18744402303
-
Determination of electrostatic parameters for a polarizable force field on the classical Drude oscillator
-
Anisimov VM, Lamoureux G, Vorobyov I, Huang N, Roux B, MacKerell AD Jr. Determination of electrostatic parameters for a polarizable force field on the classical Drude oscillator. J Chem Theor Comput 2005, 1:153-168.
-
(2005)
J Chem Theor Comput
, vol.1
, pp. 153-168
-
-
Anisimov, V.M.1
Lamoureux, G.2
Vorobyov, I.3
Huang, N.4
Roux, B.5
MacKerell Jr., A.D.6
-
71
-
-
0001678864
-
Polarization effects in generalized molecular interaction potential: new Hamiltonian for reactivity studies and mixed QM/MM calculations
-
Luque FJ, Orozco M. Polarization effects in generalized molecular interaction potential: new Hamiltonian for reactivity studies and mixed QM/MM calculations. J Comput Chem 1998, 19:866-881.
-
(1998)
J Comput Chem
, vol.19
, pp. 866-881
-
-
Luque, F.J.1
Orozco, M.2
-
72
-
-
13944269056
-
Polarization corrections to electrostatic potentials
-
Francl MM. Polarization corrections to electrostatic potentials. J Phys Chem 1985, 89:428-433.
-
(1985)
J Phys Chem
, vol.89
, pp. 428-433
-
-
Francl, M.M.1
-
73
-
-
36549092414
-
On the evaluation of analytic energy derivatives for correlated wave functions
-
Handy NC, Schaefer HF III. On the evaluation of analytic energy derivatives for correlated wave functions. J Chem Phys 1984, 81:5031-5033.
-
(1984)
J Chem Phys
, vol.81
, pp. 5031-5033
-
-
Handy, N.C.1
Schaefer, H.I.2
-
74
-
-
0035960811
-
Alternative approaches for the calculations of induction energies: characterization, effectiveness, and pitfalls
-
Chipot C, Dehez F, Ángyán J, Millot C, Orozco M, Luque FJ. Alternative approaches for the calculations of induction energies: characterization, effectiveness, and pitfalls. J Phys Chem A 2001, 105:11505-11514.
-
(2001)
J Phys Chem A
, vol.105
, pp. 11505-11514
-
-
Chipot, C.1
Dehez, F.2
Ángyán, J.3
Millot, C.4
Orozco, M.5
Luque, F.J.6
-
75
-
-
36649019360
-
Derivation of distributed models of atomic polarizability for molecular simulations
-
Soteras I, Curutchet C, Bidon-Chanal A, Dehez F, Angyán JG, Orozco M, Chipot C, Luque FJ. Derivation of distributed models of atomic polarizability for molecular simulations. J Chem Theor Comput 2007, 3:1901-1913.
-
(2007)
J Chem Theor Comput
, vol.3
, pp. 1901-1913
-
-
Soteras, I.1
Curutchet, C.2
Bidon-Chanal, A.3
Dehez, F.4
Angyán, J.G.5
Orozco, M.6
Chipot, C.7
Luque, F.J.8
-
76
-
-
0141676088
-
Distributed dispersion: a new approach
-
Williams GJ, Stone AJ. Distributed dispersion: a new approach. J Chem Phys 2003, 119:4620-4628.
-
(2003)
J Chem Phys
, vol.119
, pp. 4620-4628
-
-
Williams, G.J.1
Stone, A.J.2
-
77
-
-
0000161809
-
Molecular polarizabilities calculated with a modified dipole interaction
-
Thole BT. Molecular polarizabilities calculated with a modified dipole interaction. Chem Phys 1981, 59:341-350.
-
(1981)
Chem Phys
, vol.59
, pp. 341-350
-
-
Thole, B.T.1
-
78
-
-
36549091857
-
An improved model for the Van Der Waals potential based on universal damping functions for the dispersion coefficients
-
Tang KT, Toennies JP. An improved model for the Van Der Waals potential based on universal damping functions for the dispersion coefficients. J Chem Phys 1984, 80:3726-3741.
-
(1984)
J Chem Phys
, vol.80
, pp. 3726-3741
-
-
Tang, K.T.1
Toennies, J.P.2
-
79
-
-
0037040790
-
Polarizability of molecular clusters as calculated by a dipole interaction model
-
Jensen L, Astrand P-O, Osted A, Kongsted J, Mikkelsen KV. Polarizability of molecular clusters as calculated by a dipole interaction model. J Chem Phys 2002, 116:4001-4010.
-
(2002)
J Chem Phys
, vol.116
, pp. 4001-4010
-
-
Jensen, L.1
Astrand, P.-O.2
Osted, A.3
Kongsted, J.4
Mikkelsen, K.V.5
-
80
-
-
27344454361
-
On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation
-
Masia M, Probst M, Rey R. On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation. J Chem Phys 2005, 123:164505-164518.
-
(2005)
J Chem Phys
, vol.123
, pp. 164505-164518
-
-
Masia, M.1
Probst, M.2
Rey, R.3
-
81
-
-
34247507728
-
Gaussian induced dipole polarization model
-
Elking D, Darden T, Woods RJ. Gaussian induced dipole polarization model. J Comput Chem 2007, 28:1261-1274.
-
(2007)
J Comput Chem
, vol.28
, pp. 1261-1274
-
-
Elking, D.1
Darden, T.2
Woods, R.J.3
-
82
-
-
36649022872
-
Modeling induction phenomena in intermolecular interactions with an ab initio force field
-
Dehez F, Angyán JG, Soteras I, Luque FJ, Schulten K, Chipot C. Modeling induction phenomena in intermolecular interactions with an ab initio force field. J Chem Theor Comput 2007, 3:1914-1926.
-
(2007)
J Chem Theor Comput
, vol.3
, pp. 1914-1926
-
-
Dehez, F.1
Angyán, J.G.2
Soteras, I.3
Luque, F.J.4
Schulten, K.5
Chipot, C.6
-
83
-
-
73949127149
-
Polarizable intermolecular potential for water and benzene interacting with halide and metal ions
-
Archambault F, Chipot C, Soteras I, Luque FJ, Schulten K, Dehez F. Polarizable intermolecular potential for water and benzene interacting with halide and metal ions. J Chem Theor Comput 2009, 5:3022-3031.
-
(2009)
J Chem Theor Comput
, vol.5
, pp. 3022-3031
-
-
Archambault, F.1
Chipot, C.2
Soteras, I.3
Luque, F.J.4
Schulten, K.5
Dehez, F.6
-
84
-
-
33847673546
-
Predictions of the properties of water from first principles
-
Bukowski R, Szalewicz K, Groenenboom GC, van der Avoird A. Predictions of the properties of water from first principles. Science 2007, 315:1249-1252.
-
(2007)
Science
, vol.315
, pp. 1249-1252
-
-
Bukowski, R.1
Szalewicz, K.2
Groenenboom, G.C.3
van der Avoird, A.4
-
85
-
-
38749117125
-
Accurate induction energies for small organic molecules: 1. Theory
-
Misquitta AJ, Stone AJ. Accurate induction energies for small organic molecules: 1. Theory. J Chem Theor Comput 2008, 4:7-18.
-
(2008)
J Chem Theor Comput
, vol.4
, pp. 7-18
-
-
Misquitta, A.J.1
Stone, A.J.2
-
86
-
-
38749111773
-
Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energies
-
Misquitta AJ, Stone AJ, Price SL. Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energies. J Chem Theor Comput 2008, 4:19-32.
-
(2008)
J Chem Theor Comput
, vol.4
, pp. 19-32
-
-
Misquitta, A.J.1
Stone, A.J.2
Price, S.L.3
-
88
-
-
70449529413
-
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
-
Lopes PEM, Roux B, MacKerell AD Jr. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications. Theor Chem Acc 2009, 124:11-28.
-
(2009)
Theor Chem Acc
, vol.124
, pp. 11-28
-
-
Lopes, P.E.M.1
Roux, B.2
MacKerell Jr., A.D.3
-
89
-
-
0036882094
-
Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests
-
Kamisnki GA, Stern HA, Berne BJ, Friesner RA, Cao YX, Murphy RB, Zhou R, Halgren TA. Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests. J Comput Chem 2002, 23:1515-1531.
-
(2002)
J Comput Chem
, vol.23
, pp. 1515-1531
-
-
Kamisnki, G.A.1
Stern, H.A.2
Berne, B.J.3
Friesner, R.A.4
Cao, Y.X.5
Murphy, R.B.6
Zhou, R.7
Halgren, T.A.8
-
90
-
-
4043057278
-
CHARMM fluctuating charge force field for proteins: II. Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
-
Patel S, MacKerell AD Jr, Brooks CL III. CHARMM fluctuating charge force field for proteins: II. Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J Comput Chem 2004, 25:1504-1514.
-
(2004)
J Comput Chem
, vol.25
, pp. 1504-1514
-
-
Patel, S.1
MacKerell Jr., A.D.2
Brooks III, C.L.3
|