The pluses and minuses of mapping atomic charges to electrostatic potentials

被引:66
作者
Francl, MM [1 ]
Chirlian, LE [1 ]
机构
[1] Bryn Mawr Coll, Bryn Mawr, PA 19010 USA
来源
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14 | 2000年 / 14卷
关键词
D O I
10.1002/9780470125915.ch1
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:1 / 31
页数:31
相关论文
共 40 条
[11]   ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY [J].
CHIRLIAN, LE ;
FRANCL, MM .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (06) :894-905
[12]   ON THE USE OF ELECTROSTATIC POTENTIAL DERIVED CHARGES IN MOLECULAR MECHANICS FORCE-FIELDS - THE RELATIVE SOLVATION FREE-ENERGY OF CIS-N-METHYL-ACETAMIDE AND TRANS-N-METHYL-ACETAMIDE [J].
CIEPLAK, P ;
KOLLMAN, P .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (10) :1232-1236
[13]   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
[14]  
FRANCL MM, 1998, UNPUB
[15]  
Golub G.H., 2013, MATRIX COMPUTATIONS
[16]  
HANSON RJ, 1969, MATH COMPUT, V23, P787
[17]  
Hinsen K, 1997, J COMPUT CHEM, V18, P368, DOI 10.1002/(SICI)1096-987X(199702)18:3<368::AID-JCC7>3.0.CO
[18]  
2-S
[19]   CIS TRANS ENERGY DIFFERENCE FOR THE PEPTIDE-BOND IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION [J].
JORGENSEN, WL ;
GAO, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (13) :4212-4216
[20]   METHOD OF DESCRIBING CHARGE-DISTRIBUTION IN SIMPLE MOLECULES [J].
KOLLMAN, PA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (10) :2974-2984