FREE-ENERGY CALCULATIONS - A BREAKTHROUGH FOR MODELING ORGANIC-CHEMISTRY IN SOLUTION

被引:660
作者
JORGENSEN, WL
机构
关键词
D O I
10.1021/ar00161a004
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:184 / 189
页数:6
相关论文
共 61 条
[41]   PARTITION COEFFICIENTS AND THEIR USES [J].
LEO, A ;
HANSCH, C ;
ELKINS, D .
CHEMICAL REVIEWS, 1971, 71 (06) :525-+
[42]   THEORETICAL CALCULATION OF RELATIVE BINDING-AFFINITY IN HOST GUEST SYSTEMS [J].
LYBRAND, TP ;
MCCAMMON, JA ;
WIPFF, G .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1986, 83 (04) :833-835
[43]   ABINITIO AND MONTE-CARLO CALCULATIONS FOR A NUCLEOPHILIC-ADDITION REACTION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION [J].
MADURA, JD ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (10) :2517-2527
[44]  
McCammon J.A., 1987, DYNAMICS PROTEINS NU
[45]   THE DYNAMIC PICTURE OF PROTEIN-STRUCTURE [J].
MCCAMMON, JA ;
KARPLUS, M .
ACCOUNTS OF CHEMICAL RESEARCH, 1983, 16 (06) :187-193
[46]   EQUATION OF STATE CALCULATIONS BY FAST COMPUTING MACHINES [J].
METROPOLIS, N ;
ROSENBLUTH, AW ;
ROSENBLUTH, MN ;
TELLER, AH ;
TELLER, E .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (06) :1087-1092
[47]   MONTE-CARLO DETERMINATION OF THE FREE-ENERGY AND INTERNAL ENERGY OF HYDRATION FOR THE ALA DIPEPTIDE AT 25-DEGREES-C [J].
MEZEI, M ;
MEHROTRA, PK ;
BEVERIDGE, DL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (08) :2239-2245
[48]   MONTE-CARLO SIMULATION OF THE HYDROPHOBIC INTERACTION [J].
PANGALI, C ;
RAO, M ;
BERNE, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (07) :2975-2981
[49]   MONTE-CARLO METHOD FOR OBTAINING INTERIONIC POTENTIAL OF MEAN FORCE IN IONIC SOLUTION [J].
PATEY, GN ;
VALLEAU, JP .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (06) :2334-2339
[50]   CALCULATION OF BARRIER TO INTERNAL ROTATION IN ETHANE [J].
PITZER, RM ;
LIPSCOMB, WN .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (08) :1995-&