CATION-PI INTERACTIONS - NONADDITIVE EFFECTS ARE CRITICAL IN THEIR ACCURATE REPRESENTATION

被引：326

作者：

CALDWELL, JW ^{[1
]}

KOLLMAN, PA ^{[1
]}

机构：

[1] UNIV CALIF SAN FRANCISCO,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 117卷 / 14期

关键词：

D O I：

10.1021/ja00119a037

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：4177 / 4178

页数：2

共 32 条

[1] ATOM DIPOLE INTERACTION MODEL FOR MOLECULAR POLARIZABILITY - APPLICATION TO POLYATOMIC-MOLECULES AND DETERMINATION OF ATOM POLARIZABILITIES [J].

APPLEQUIST, J ;

CARL, JR ;

FUNG, KK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (09) :2952-+

[2]

AQVIST J, 1990, J PHYS CHEM-US, V94, P8021, DOI 10.1021/j100384a009

[3] 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

[4]

Berendsen HJC., 1981, INTERACTION MODELS W, P331, DOI [10.1007/978-94-015-7658-1_21, DOI 10.1007/978-94-015-7658-1_21]

[5] IMPLEMENTATION OF NONADDITIVE INTERMOLECULAR POTENTIALS BY USE OF MOLECULAR-DYNAMICS - DEVELOPMENT OF A WATER WATER POTENTIAL AND WATER ION CLUSTER INTERACTIONS [J].

CALDWELL, J ;

DANG, LX ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (25) :9144-9147

[6]

CALDWELL JW, IN PRESS J PHYS CHEM

[7] APPLICATION OF RESP CHARGES TO CALCULATE CONFORMATIONAL ENERGIES, HYDROGEN-BOND ENERGIES, AND FREE-ENERGIES OF SOLVATION [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (21) :9620-9631

[8] DEVELOPMENT OF NONADDITIVE INTERMOLECULAR POTENTIALS USING MOLECULAR-DYNAMICS - SOLVATION OF LI+ AND F- IONS IN POLARIZABLE WATER [J].

DANG, LX .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6970-6977

[9] ION SOLVATION IN POLARIZABLE WATER - MOLECULAR-DYNAMICS SIMULATIONS [J].

DANG, LX ;

RICE, JE ;

CALDWELL, J ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (07) :2481-2486

[10]

DEAKYNE CA, 1985, J AM CHEM SOC, V107, P474

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