EFFICIENT COMPUTATION OF ABSOLUTE FREE-ENERGIES OF BINDING BY COMPUTER-SIMULATIONS - APPLICATION TO THE METHANE DIMER IN WATER

被引：302

作者：

JORGENSEN, WL

BUCKNER, JK

BOUDON, S

TIRADORIVES, J

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 06期

关键词：

D O I：

10.1063/1.454895

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：3742 / 3746

页数：5

相关论文

共 27 条

[1] CALCULATION OF THE RELATIVE CHANGE IN BINDING FREE-ENERGY OF A PROTEIN-INHIBITOR COMPLEX
BASH, PA
SINGH, UC
BROWN, FK
LANGRIDGE, R
KOLLMAN, PA
[J]. SCIENCE, 1987, 235 (4788) : 574 - 576
[2] SOLVATION THERMODYNAMICS OF NONIONIC SOLUTES
BENNAIM, A
MARCUS, Y
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) : 2016 - 2027
[3] BOUDON S, IN PRESS
[4] CALCULATION OF THE FREE-ENERGY OF ASSOCIATION OF NUCLEIC-ACID BASES IN VACUO AND WATER SOLUTION
CIEPLAK, P
KOLLMAN, PA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (12) : 3734 - 3739
[5] THEORY OF HYDROPHOBIC BONDING .2. CORRELATION OF HYDROCARBON SOLUBILITY IN WATER WITH SOLVENT CAVITY SURFACE-AREA
HERMANN, RB
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (19) : 2754 - &
[6] MONTE-CARLO SIMULATION OF DIFFERENCES IN FREE-ENERGIES OF HYDRATION
JORGENSEN, WL
RAVIMOHAN, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (06) : 3050 - 3054
[7] HYDRATION AND ENERGETICS FOR (CH3)3CCL ION-PAIRS IN AQUEOUS-SOLUTION
JORGENSEN, WL
BUCKNER, JK
HUSTON, SE
ROSSKY, PJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (07) : 1891 - 1899
[8] COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER
JORGENSEN, WL
CHANDRASEKHAR, J
MADURA, JD
IMPEY, RW
KLEIN, ML
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) : 926 - 935
[9] TEMPERATURE AND SIZE DEPENDENCE FOR MONTE-CARLO SIMULATIONS OF TIP4P WATER
JORGENSEN, WL
MADURA, JD
[J]. MOLECULAR PHYSICS, 1985, 56 (06) : 1381 - 1392
[10] OPTIMIZED INTERMOLECULAR POTENTIAL FUNCTIONS FOR LIQUID HYDROCARBONS
JORGENSEN, WL
MADURA, JD
SWENSON, CJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (22) : 6638 - 6646