COMPUTER MODELING OF THE INTERACTIONS OF COMPLEX-MOLECULES

被引:166
作者
KOLLMAN, PA
MERZ, KM
机构
[1] Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco
[2] Department of Chemistry, Pennsylvania State University, State College
关键词
D O I
10.1021/ar00176a002
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:246 / 252
页数:7
相关论文
共 86 条
[1]   QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL STUDIES ON A MODEL FOR THE DIHYDROXYACETONE PHOSPHATE GLYCERALDEHYDE PHOSPHATE ISOMERIZATION CATALYZED BY TRIOSEPHOSPHATE ISOMERASE (TIM) [J].
ALAGONA, G ;
DESMEULES, P ;
GHIO, C ;
KOLLMAN, PA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (12) :3623-3632
[2]   SIMPLE-MODEL FOR THE EFFECT OF GLU165-]ASP165 MUTATION ON THE RATE OF CATALYSIS IN TRIOSE PHOSPHATE ISOMERASE [J].
ALAGONA, G ;
GHIO, C ;
KOLLMAN, PA .
JOURNAL OF MOLECULAR BIOLOGY, 1986, 191 (01) :23-27
[3]   A SIMULATION OF THE SULFUR ATTACK IN THE CATALYTIC PATHWAY OF PAPAIN USING MOLECULAR MECHANICS AND SEMIEMPIRICAL QUANTUM-MECHANICS [J].
ARAD, D ;
LANGRIDGE, R ;
KOLLMAN, PA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (02) :491-502
[4]   PHOSPHONAMIDATES AS TRANSITION-STATE ANALOG INHIBITORS OF THERMOLYSIN [J].
BARTLETT, PA ;
MARLOWE, CK .
BIOCHEMISTRY, 1983, 22 (20) :4618-4624
[5]  
BARTLETT PA, UNPUB
[6]   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
[7]   FREE-ENERGY CALCULATIONS BY COMPUTER-SIMULATION [J].
BASH, PA ;
SINGH, UC ;
LANGRIDGE, R ;
KOLLMAN, PA .
SCIENCE, 1987, 236 (4801) :564-568
[8]   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
[9]  
Berendsen HJC, 1981, INTERMOLECULAR FORCE, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658-1_21]
[10]   ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL METHODS [J].
BESLER, BH ;
MERZ, KM ;
KOLLMAN, PA .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (04) :431-439