-
2
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
-
R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. L. States, S. Swaminathan, and M. Karplus. 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, R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.L.4
Swaminathan, S.5
Karplus, M.6
-
3
-
-
84990424072
-
A consistent empirical potential for water-protein interactions
-
J. Hermans, H. J. C. Berendsen, W. F. van Gunsteren, and J. P. M. Postma, A consistent empirical potential for water-protein interactions, Biopolym. 1984, 23, 1513-1518.
-
(1984)
Biopolym
, vol.23
, pp. 1513-1518
-
-
Hermans, J.1
Berendsen, H.J.C.2
van Gunsteren, W.F.3
Postma, J.P.M.4
-
4
-
-
84988115618
-
Validation of the general purpose tripos 5.2 force field
-
M. Clark, R. D. Cramer III, and N. van Opdenbosch. Validation of the general purpose tripos 5.2 force field. J. Comput. Chem. 1989, 10, 982-1012.
-
(1989)
J. Comput. Chem
, vol.10
, pp. 982-1012
-
-
Clark, M.1
Cramer III, R.D.2
van Opdenbosch, N.3
-
5
-
-
0026232851
-
COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems
-
S. D. Morley, R. J. Abraham, I. S. Haworth, D. E. Jackson, M. R. Saunders, and J. G. Vinter. COSMIC(90): an improved molecular mechanics treatment of hydrocarbons and conjugated systems. J. Comput.-Aided Mol. Des. 1991, 5, 475-504.
-
(1991)
J. Comput.-Aided Mol. Des
, vol.5
, pp. 475-504
-
-
Morley, S.D.1
Abraham, R.J.2
Haworth, I.S.3
Jackson, D.E.4
Saunders, M.R.5
Vinter, J.G.6
-
6
-
-
12044250463
-
Shapes empirical force field: New treatment of angular potentials and its application to squareplanar transition-metal complexes
-
V. S. Allured, C. M. Kelly, and C. R. Landis. Shapes empirical force field: new treatment of angular potentials and its application to squareplanar transition-metal complexes. J. Am. Chem. Soc. 1991, 113, 1-12.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 1-12
-
-
Allured, V.S.1
Kelly, C.M.2
Landis, C.R.3
-
7
-
-
0029011701
-
A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules
-
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz Jr, G. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Collman. A 2nd 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, G.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Collman, P.A.10
-
9
-
-
0042296402
-
OPLS all-atom force field for carbohydrates
-
W. Damm, A. Frontera, J. Tirado-Rives, and W. L. Jorgensen. 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
-
10
-
-
3042988525
-
Conformational Analysis 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms
-
N. L. Allinger. Conformational Analysis 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms. J. Am. Chem. Soc. 1977, 99, 8127-8134.
-
(1977)
J. Am. Chem. Soc
, vol.99
, pp. 8127-8134
-
-
Allinger, N.L.1
-
11
-
-
0024821263
-
Molecular Mechanics. The MM3 force field for hydrocarbons. 1
-
N. L. Allinger, Y. H. Yuh, and J. H. Lii. 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
-
12
-
-
0001345932
-
Derivation of class II force fields. 2. Derivation and characterization of a class II force field, CFF93, for the alkyl functional group and alkane molecules
-
M. J. Hwang, T. P. Stockfisch, and A. T. Hagler. Derivation of class II force fields. 2. Derivation and characterization of a class II force field, CFF93, for the alkyl functional group and alkane molecules. J. Am. Chem. Soc. 1994, 116, 2515-2525.
-
(1994)
J. Am. Chem. Soc
, vol.116
, pp. 2515-2525
-
-
Hwang, M.J.1
Stockfisch, T.P.2
Hagler, A.T.3
-
13
-
-
84986512464
-
An empirical force field. I. Alkanes
-
J. M. L. Dillen. An empirical force field. I. Alkanes. J. Comput. Chem. 1995, 16, 595-609.
-
(1995)
J. Comput. Chem
, vol.16
, pp. 595-609
-
-
Dillen, J.M.L.1
-
14
-
-
0037571112
-
-
T. A. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519.
-
T. A. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519.
-
-
-
-
15
-
-
5244299085
-
An improved force field (MM4) for saturated hydrocarbons
-
N. L. Allinger, K. Chen, and J. H. Lii. An improved force field (MM4) for saturated hydrocarbons. J. Comput. Chem. 1996, 17, 642-668.
-
(1996)
J. Comput. Chem
, vol.17
, pp. 642-668
-
-
Allinger, N.L.1
Chen, K.2
Lii, J.H.3
-
16
-
-
33644787399
-
Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. I. carboxylic acids, amides and the C=O...H- hydrogen bonds
-
S. Lifson, A. T. Hagler, and P. Dauber. Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. I. carboxylic acids, amides and the C=O...H- hydrogen bonds. J. Am. Chem. Soc. 1979, 101, 5111-5121.
-
(1979)
J. Am. Chem. Soc
, vol.101
, pp. 5111-5121
-
-
Lifson, S.1
Hagler, A.T.2
Dauber, P.3
-
18
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10039.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 10024-10039
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
19
-
-
0029782448
-
Molecular mechanics study of oligomeric models for poly(ferrocenylsilanes) using the extensible systematic forcefield (ESFF)
-
S. Barlow, A. A. Rohl, S. Shi, C. M. Freeman, and D. O'Hare. Molecular mechanics study of oligomeric models for poly(ferrocenylsilanes) using the extensible systematic forcefield (ESFF). J. Am. Chem. Soc. 1996, 118, 7578-7592.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 7578-7592
-
-
Barlow, S.1
Rohl, A.A.2
Shi, S.3
Freeman, C.M.4
O'Hare, D.5
-
20
-
-
12144268141
-
Diatomic molecules according to the wave mechanics. II. Vibrational levels
-
P. M. Morse. Diatomic molecules according to the wave mechanics. II. Vibrational levels. Phys. Rev. 1929, 34, 57-64.
-
(1929)
Phys. Rev
, vol.34
, pp. 57-64
-
-
Morse, P.M.1
-
21
-
-
0042134588
-
Exactly solvable potential with four parameters for diatomic molecules
-
J. X. Sun, Exactly solvable potential with four parameters for diatomic molecules. Acta Phys. Sinica 1999, 48, 1992-1998.
-
(1999)
Acta Phys. Sinica
, vol.48
, pp. 1992-1998
-
-
Sun, J.X.1
-
22
-
-
3142598841
-
Solutions of the Dirac equation with the four-parameter diatomic potential
-
C. Gang. Solutions of the Dirac equation with the four-parameter diatomic potential. Phys. Lett. A 2004, 328, 116-122.
-
(2004)
Phys. Lett. A
, vol.328
, pp. 116-122
-
-
Gang, C.1
-
23
-
-
28544453414
-
A functionally flexible interatomic energy function based on classical potentials
-
T. C. Lim. A functionally flexible interatomic energy function based on classical potentials. Chem. Phys. 2005, 320, 54-58.
-
(2005)
Chem. Phys
, vol.320
, pp. 54-58
-
-
Lim, T.C.1
-
24
-
-
33745040008
-
Connection between parameters of the Murrell-Sorbie and Fayyazuddin potentials
-
T. C. Lim. Connection between parameters of the Murrell-Sorbie and Fayyazuddin potentials. Mol. Phys. 2006, 104, 1827-1831.
-
(2006)
Mol. Phys
, vol.104
, pp. 1827-1831
-
-
Lim, T.C.1
-
25
-
-
33845651690
-
Obtaining Simons-Parr-Finlan coefficients using Murrell-Sorbie parameters
-
T. C. Lim. Obtaining Simons-Parr-Finlan coefficients using Murrell-Sorbie parameters. Chem. Phys. 2007, 331, 270-274.
-
(2007)
Chem. Phys
, vol.331
, pp. 270-274
-
-
Lim, T.C.1
-
26
-
-
34250318486
-
Long range relationship between Morse and Lennard-Jones potential energy functions
-
T. C. Lim. Long range relationship between Morse and Lennard-Jones potential energy functions. Mol. Phys. 2007, 105, 1013-1018.
-
(2007)
Mol. Phys
, vol.105
, pp. 1013-1018
-
-
Lim, T.C.1
-
27
-
-
36248993352
-
Alternative scaling factor between Lennard-Jones and Exponential-6 potential energy functions
-
T. C. Lim. Alternative scaling factor between Lennard-Jones and Exponential-6 potential energy functions. Mol. Simul. 2007, 33, 1029-1032.
-
(2007)
Mol. Simul
, vol.33
, pp. 1029-1032
-
-
Lim, T.C.1
-
28
-
-
38349074107
-
Obtaining the Morse parameter for large bond-stretching using Murrell-Sorbie parameters
-
T. C. Lim. Obtaining the Morse parameter for large bond-stretching using Murrell-Sorbie parameters. J. Mol. Model. 2008, 14, 103-108.
-
(2008)
J. Mol. Model
, vol.14
, pp. 103-108
-
-
Lim, T.C.1
|