Advances and continuing challenges in achieving realistic and predictive simulations of the properties of organic and biological molecules

被引：238

作者：

Kollman, PA

机构：

[1] Dept. of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco

[2] Dept. of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, CA

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 1996年 / 29卷 / 10期

关键词：

D O I：

10.1021/ar9500675

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：461 / 469

页数：9

共 102 条

[41] DYNAMIC FORCE-FIELD MODELS - MOLECULAR-DYNAMICS SIMULATIONS OF HUMAN CARBONIC-ANHYDRASE-II USING A QUANTUM-MECHANICAL MOLECULAR MECHANICAL COUPLED POTENTIAL [J].

HARTSOUGH, DS ;

MERZ, KM .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (28) :11266-11275

[42] Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; Comparison with ab initio results [J].

Hobza, P ;

Hubalek, F ;

Kabelac, M ;

Mejzlik, P ;

Sponer, J ;

Vondrasek, J .

CHEMICAL PHYSICS LETTERS, 1996, 257 (1-2) :31-35

[43] A MOLECULAR MECHANICAL MODEL THAT REPRODUCES THE RELATIVE ENERGIES FOR CHAIR AND TWIST-BOAT CONFORMATIONS OF 1,3-DIOXANES [J].

HOWARD, AE ;

CIEPLAK, P ;

KOLLMAN, PA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (02) :243-261

[44] MONTE-CARLO SIMULATION OF DIFFERENCES IN FREE-ENERGIES OF HYDRATION [J].

JORGENSEN, WL ;

RAVIMOHAN, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (06) :3050-3054

[45] COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].

JORGENSEN, WL ;

CHANDRASEKHAR, J ;

MADURA, JD ;

IMPEY, RW ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935

[46] EFFICIENT COMPUTATION OF ABSOLUTE FREE-ENERGIES OF BINDING BY COMPUTER-SIMULATIONS - APPLICATION TO THE METHANE DIMER IN WATER [J].

JORGENSEN, WL ;

BUCKNER, JK ;

BOUDON, S ;

TIRADORIVES, J .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) :3742-3746

[47] THE OPLS POTENTIAL FUNCTIONS FOR PROTEINS - ENERGY MINIMIZATIONS FOR CRYSTALS OF CYCLIC-PEPTIDES AND CRAMBIN [J].

JORGENSEN, WL ;

TIRADORIVES, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (06) :1657-1666

[48] Statistical mechanics of fluid mixtures [J].

Kirkwood, JG .

JOURNAL OF CHEMICAL PHYSICS, 1935, 3 (05) :300-313

[49] MONTE-CARLO SIMULATIONS OF PROTEIN-FOLDING .1. LATTICE MODEL AND INTERACTION SCHEME [J].

KOLINSKI, A ;

SKOLNICK, J .

PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1994, 18 (04) :338-352

[50] FREE-ENERGY CALCULATIONS - APPLICATIONS TO CHEMICAL AND BIOCHEMICAL PHENOMENA [J].

KOLLMAN, P .

CHEMICAL REVIEWS, 1993, 93 (07) :2395-2417

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