AN APPROACH TO COMPUTING ELECTROSTATIC CHARGES FOR MOLECULES

被引:3247
作者
SINGH, UC [1 ]
KOLLMAN, PA [1 ]
机构
[1] UNIV CALIF SAN FRANCISCO,SCH PHARM,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143
关键词
D O I
10.1002/jcc.540050204
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:129 / 145
页数:17
相关论文
共 41 条
[1]   CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].
ALLINGER, NL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134
[2]   CALCULATION OF LINE WIDTHS IN H2O-N2 COLLISIONS [J].
BENEDICT, WS ;
KAPLAN, LD .
JOURNAL OF CHEMICAL PHYSICS, 1959, 30 (02) :388-399
[3]  
BINKLEY JS, 1980, GAUSSIAN 80
[4]  
BLOOMFIELD VA, 1974, PHYSICAL CHEM NUCLEI
[5]   STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .10. GROUND STATE FOR ADENINE, CYTOSINE, GUANINE AND THYAMINE [J].
CLEMENTI, E ;
ANDRE, JM ;
ANDRE, MC ;
KLINT, D ;
HAHN, D .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1969, 27 (1-4) :493-&
[6]   STUDY OF STRUCTURE OF MOLECULAR COMPLEXES .1. ENERGY SURFACE OF A WATER MOLECULE IN FIELD OF A LITHIUM POSITIVE-ION [J].
CLEMENTI, E ;
POPKIE, H .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (03) :1077-&
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS [J].
COLLINS, JB ;
SCHLEYER, PV ;
BINKLEY, JS ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (12) :5142-5151
[8]  
CONNOLLY ML, 1982, QUANTUM CHEM PROGRAM
[9]   REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL [J].
COX, SR ;
WILLIAMS, DE .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :304-323
[10]   ENERGY PARAMETERS IN POLYPEPTIDES .8. EMPIRICAL POTENTIAL-ENERGY ALGORITHM FOR CONFORMATIONAL-ANALYSIS OF LARGE MOLECULES [J].
DUNFIELD, LG ;
BURGESS, AW ;
SCHERAGA, HA .
JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (24) :2609-2616