INTEGRAL-EQUATION MODEL FOR AQUEOUS SOLVATION OF POLYATOMIC SOLUTES - APPLICATION TO THE DETERMINATION OF THE FREE-ENERGY SURFACE FOR THE INTERNAL MOTION OF BIOMOLECULES

被引:83
作者
PETTITT, BM
KARPLUS, M
ROSSKY, PJ
机构
[1] HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
[2] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712
关键词
D O I
10.1021/j100281a055
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:6335 / 6345
页数:11
相关论文
共 47 条
[1]  
ALBER T, 1982, CIBA F S, V93, P4
[2]   OPTIMIZED CLUSTER EXPANSIONS FOR CLASSICAL FLUIDS .1. GENERAL THEORY AND VARIATIONAL FORMULATION OF MEAN SPHERICAL MODEL AND HARD-SPHERE PERCUS-YEVICK EQUATIONS [J].
ANDERSEN, HC ;
CHANDLER, D .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (05) :1918-+
[3]   SODIUM-CHLORIDE ION-PAIR INTERACTION IN WATER - COMPUTER-SIMULATION [J].
BERKOWITZ, M ;
KARIM, OA ;
MCCAMMON, JA ;
ROSSKY, PJ .
CHEMICAL PHYSICS LETTERS, 1984, 105 (06) :577-580
[4]   CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].
BROOKS, BR ;
BRUCCOLERI, RE ;
OLAFSON, BD ;
STATES, DJ ;
SWAMINATHAN, S ;
KARPLUS, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217
[5]  
BROOKS CL, 1986, METHOD ENZYMOL, V127, P369
[6]   OPTIMIZED CLUSTER EXPANSIONS FOR CLASSICAL FLUIDS .2. THEORY OF MOLECULAR LIQUIDS [J].
CHANDLER, D ;
ANDERSEN, HC .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (05) :1930-+
[7]   STATISTICAL-MECHANICS OF CHEMICAL-EQUILIBRIA AND INTRAMOLECULAR STRUCTURES OF NONRIGID MOLECULES IN CONDENSED PHASES [J].
CHANDLER, D ;
PRATT, LR .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (08) :2925-2940
[8]  
Chandler D., 1982, LIQUID STATE MATTER, P275
[9]   ENERGY PROFILE FOR A NONCONCERTED SN2 REACTION IN SOLUTION [J].
CHANDRASEKHAR, J ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (10) :2974-2975
[10]   EXACT ASYMPTOTIC FORM OF THE SITE-SITE DIRECT CORRELATION-FUNCTION FOR RIGID POLAR-MOLECULES [J].
CUMMINGS, PT ;
STELL, G .
MOLECULAR PHYSICS, 1981, 44 (02) :529-531