Perspective on foundations of solvation modeling: The electrostatic contribution to the free energy of solvation

被引：60

作者：

Marenich, Aleksandr V.

Cramer, Christopher J. ^{[1
]}

Truhlar, Donald G.

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2008年 / 4卷 / 06期

关键词：

D O I：

10.1021/ct800029c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

[No abstract available]

引用

页码：877 / 887

页数：11

共 100 条

[1] First principles implementation of solvent effects without outlying charge error [J].

Baldridge, K ;

Klamt, A .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (16) :6622-6633

[2] Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model [J].

Barone, V ;

Cossi, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (11) :1995-2001

[3] Free energy perturbation study of octanol/water partition coefficients: Comparison with continuum GB/SA calculations [J].

Best, SA ;

Merz, KM ;

Reynolds, CH .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (04) :714-726

[4] VAN DER WAALS VOLUMES + RADII [J].

BONDI, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (03) :441-+

[5] FREE-ENERGY SIMULATIONS - THE MEANING OF THE INDIVIDUAL CONTRIBUTIONS FROM A COMPONENT ANALYSIS [J].

BORESCH, S ;

ARCHONTIS, G ;

KARPLUS, M .

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 1994, 20 (01) :25-33

[6] Volumes and hydration warmth of ions [J].

Born, M .

ZEITSCHRIFT FUR PHYSIK, 1920, 1 :45-48

[7]

Bylaska E. J., 2006, NWCHEM COMPUTATIONAL

[8] Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory [J].

Cabral, BJC ;

Guedes, RC ;

Pai-Panandiker, RS ;

de Castro, CAN .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (19) :4200-4207

[9] REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES [J].

CAMMI, R ;

TOMASI, J .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (12) :1449-1458

[10] Comment on "Reaction field treatment of charge penetration" [J].

Cancès, E ;

Mennucci, B .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (10) :4744-4745

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