MOLECULAR-DYNAMICS WITH INTERNAL COORDINATE CONSTRAINTS

被引：91
作者：
TOBIAS, DJ
BROOKS, CL
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 08期
关键词：
D O I：
10.1063/1.455654
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：5115 / 5127
页数：13
相关论文
共 37 条
[1]   CALCULATION OF THE RELATIVE CHANGE IN BINDING FREE-ENERGY OF A PROTEIN-INHIBITOR COMPLEX [J].
BASH, PA ;
SINGH, UC ;
BROWN, FK ;
LANGRIDGE, R ;
KOLLMAN, PA .
SCIENCE, 1987, 235 (4788) :574-576
[2]   COMPARISON OF FREE-ENERGY SURFACES FOR EXTENDED-ATOM AND ALL-ATOM MODELS OF NORMAL-BUTANE [J].
BELL, CD ;
HARVEY, SC .
JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (25) :6595-6597
[3]   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
[4]   THERMODYNAMICS OF IONIC SOLVATION - MONTE-CARLO SIMULATIONS OF AQUEOUS CHLORIDE AND BROMIDE IONS [J].
BROOKS, CL .
JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (25) :6680-6684
[5]  
BROOKS CL, 1988, ADV CHEM PHYS, V71, P1
[6]  
BROOKS CL, IN PRESS INT J QUANT
[7]   THEORETICAL-EXAMINATION OF THE SN2 REACTION INVOLVING CHLORIDE-ION AND METHYL-CHLORIDE IN THE GAS-PHASE AND AQUEOUS-SOLUTION [J].
CHANDRASEKHAR, J ;
SMITH, SF ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (01) :154-163
[8]   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
[9]   COMPLETE SETS AND REDUNDANCIES AMONG SMALL VIBRATIONAL COORDINATES [J].
DECIUS, JC .
JOURNAL OF CHEMICAL PHYSICS, 1949, 17 (12) :1315-1318
[10]   Some studies concerning rotating axes and polyatomic molecules [J].
Eckart, C .
PHYSICAL REVIEW, 1935, 47 (07) :552-558
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