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
[1]  
[Anonymous], SPART
[2]  
BACHRACH SM, 1994, REV COMP CH, V5, P171, DOI 10.1002/9780470125823.ch3
[3]  
BADER RFW, 1994, ANGEW CHEM INT EDIT, V33, P620, DOI 10.1002/anie.199406201
[4]   A WELL-BEHAVED ELECTROSTATIC POTENTIAL BASED METHOD USING CHARGE RESTRAINTS FOR DERIVING ATOMIC CHARGES - THE RESP MODEL [J].
BAYLY, CI ;
CIEPLAK, P ;
CORNELL, WD ;
KOLLMAN, PA .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) :10269-10280
[5]   ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL METHODS [J].
BESLER, BH ;
MERZ, KM ;
KOLLMAN, PA .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (04) :431-439
[6]  
BINKLEY JS, 1982, GAUSSIAN 82
[7]  
BOWEN JP, 1991, REV COMPUTATIONAL CH, V2, P81, DOI DOI 10.1002/9780470125793.CH3
[8]   DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].
BRENEMAN, CM ;
WIBERG, KB .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373
[9]  
CAREY C, 1996, J COMPUT CHEM, V17, P167
[10]   Model for aqueous solvation based on class IV atomic charges and first solvation shell effects [J].
Chambers, CC ;
Hawkins, GD ;
Cramer, CJ ;
Truhlar, DG .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (40) :16385-16398