POTENTIAL OF MEAN FORCE BY THERMODYNAMIC INTEGRATION - MOLECULAR-DYNAMICS SIMULATION OF DECOMPLEXATION

被引：60

作者：

VANEERDEN, J

BRIELS, WJ

HARKEMA, S

FEIL, D

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1989年 / 164卷 / 04期

关键词：

D O I：

10.1016/0009-2614(89)85222-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

收藏

页码：370 / 376

页数：7

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[1] FREE-ENERGY PERTURBATION METHOD FOR CHEMICAL-REACTIONS IN THE CONDENSED PHASE - A DYNAMICAL-APPROACH BASED ON A COMBINED QUANTUM AND MOLECULAR MECHANICS POTENTIAL
BASH, PA
FIELD, MJ
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (26) : 8092 - 8094
[2] CALCULATION OF THE RELATIVE CHANGE IN BINDING FREE-ENERGY OF A PROTEIN-INHIBITOR COMPLEX
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SINGH, UC
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[J]. SCIENCE, 1987, 235 (4788) : 574 - 576
[3] COMPARISON OF FREE-ENERGY SURFACES FOR EXTENDED-ATOM AND ALL-ATOM MODELS OF NORMAL-BUTANE
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[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (25) : 6595 - 6597
[4] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3684 - 3690
[5] SODIUM-CHLORIDE ION-PAIR INTERACTION IN WATER - COMPUTER-SIMULATION
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KARIM, OA
MCCAMMON, JA
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[J]. CHEMICAL PHYSICS LETTERS, 1984, 105 (06) : 577 - 580
[6] THE INFLUENCE OF LONG-RANGE FORCE TRUNCATION ON THE THERMODYNAMICS OF AQUEOUS IONIC-SOLUTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (09) : 5156 - 5162
[7] THERMODYNAMICS OF IONIC SOLVATION - MONTE-CARLO SIMULATIONS OF AQUEOUS CHLORIDE AND BROMIDE IONS
BROOKS, CL
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (25) : 6680 - 6684
[8] CONSTRAINED MOLECULAR-DYNAMICS AND THE MEAN POTENTIAL FOR AN ION-PAIR IN A POLAR-SOLVENT
CICCOTTI, G
FERRARIO, M
HYNES, JT
KAPRAL, R
[J]. CHEMICAL PHYSICS, 1989, 129 (02) : 241 - 251
[9] A MOLECULAR MECHANICS STUDY OF NEUTRAL MOLECULE COMPLEXATION WITH CROWN ETHERS
DAMEWOOD, JR
ANDERSON, WP
URBAN, JJ
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1988, 9 (02) : 111 - 124
[10] CHLORIDE-ION PAIRS IN WATER
DANG, LX
PETTITT, BM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (18) : 5531 - 5532

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