Theoretical methods for the description of the solvent effect in biomolecular systems

被引:524
作者
Orozco, M
Luque, FJ
机构
[1] Univ Barcelona, Fac Quim, Dept Bioquim & Biol Mol, E-08028 Barcelona, Spain
[2] Univ Barcelona, Fac Farm, Dept Fisicoquim, E-08028 Barcelona, Spain
关键词
D O I
10.1021/cr990052a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Within the past few years, theoretical chemists have realized that a detailed understanding of chemical or biochemical systems is impossible without an accurate description of their solvent effects. This review of summarizes the most important characteristics of the different approaches, emphasizing their strengths and weaknesses.
引用
收藏
页码:4187 / 4225
页数:39
相关论文
共 922 条
[71]  
2-W
[72]  
Barril X, 1998, PROTEINS, V32, P67, DOI 10.1002/(SICI)1097-0134(19980701)32:1<67::AID-PROT8>3.0.CO
[73]  
2-B
[74]   The lubricant of life: A proposal that solvent water promotes extremely fast conformational fluctuations in mobile heteropolypeptide structure [J].
Barron, LD ;
Hecht, L ;
Wilson, G .
BIOCHEMISTRY, 1997, 36 (43) :13143-13147
[75]  
Barrows SE, 1998, J COMPUT CHEM, V19, P1111, DOI 10.1002/(SICI)1096-987X(19980730)19:10<1111::AID-JCC1>3.0.CO
[76]  
2-P
[77]   FREE-ENERGY PERTURBATION METHOD FOR CHEMICAL-REACTIONS IN THE CONDENSED PHASE - A DYNAMICAL-APPROACH BASED ON A COMBINED QUANTUM AND MOLECULAR MECHANICS POTENTIAL [J].
BASH, PA ;
FIELD, MJ ;
KARPLUS, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (26) :8092-8094
[78]   FREE-ENERGY CALCULATIONS BY COMPUTER-SIMULATION [J].
BASH, PA ;
SINGH, UC ;
LANGRIDGE, R ;
KOLLMAN, PA .
SCIENCE, 1987, 236 (4801) :564-568
[79]   Progress toward chemical accuracy in the computer simulation of condensed phase reactions [J].
Bash, PA ;
Ho, LL ;
MacKerell, AD ;
Levine, D ;
Hallstrom, P .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (08) :3698-3703
[80]   ELECTROSTATIC EFFECTS OF CHARGE PERTURBATIONS INTRODUCED BY METAL OXIDATION IN PROTEINS - A THEORETICAL-ANALYSIS [J].
BASHFORD, D ;
KARPLUS, M ;
CANTERS, GW .
JOURNAL OF MOLECULAR BIOLOGY, 1988, 203 (02) :507-510