Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models

被引：140

作者：

Dzubiella, J ^{[1
]}

Swanson, JMJ

McCammon, JA

机构：

[1] Univ Calif San Diego, NSF Ctr Theoret Biol Phys, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 96卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.96.087802

中图分类号：

O4 [物理学];

学科分类号：

0702 [物理学];

摘要：

An implicit solvent model is presented that couples hydrophobic, dispersion, and electrostatic solvation energies by minimizing the system Gibbs free energy with respect to the solvent volume exclusion function. The solvent accessible surface is the output of the theory. The method is illustrated with the solvation of simple solutes on different length scales and captures the sensitivity of hydration to the particular form of the solute-solvent interactions in agreement with recent computer simulations.

引用

页数：4

共 21 条

[1]

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes [J].

Ashbaugh, HS ;

Kaler, EW ;

Paulaitis, ME .

BIOPHYSICAL JOURNAL, 1998, 75 (02) :755-768

[2]

Solvation of complex molecules in a polar liquid: An integral equation theory [J].

Beglov, D ;

Roux, B .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (21) :8678-8689

[3]

Interfaces and the driving force of hydrophobic assembly [J].

Chandler, D .

NATURE, 2005, 437 (7059) :640-647

[4]

Chou T, 2001, PHYS REV LETT, V87, part. no., DOI 10.1103/PhysRevLett.87.106101

[5]

On the mechanism of hydrophobic association of nanoscopic solutes [J].

Choudhury, N ;

Pettitt, BM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (10) :3556-3567

[6]

THE MOLECULAR-SURFACE PACKAGE [J].

CONNOLLY, ML .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1993, 11 (02) :139-143

[7]

Electric field-controlled water permeation coupled to ion transport through a nanopore [J].

Dzubiella, J ;

Allen, RJ ;

Hansen, JP .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (11) :5001-5004

[8]

Reduction of the hydrophobic attraction between charged solutes in water [J].

Dzubiella, J ;

Hansen, JP .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (23) :12049-12052

[9]

Enthalpy-entropy and cavity decomposition of alkane hydration free energies: Numerical results and implications for theories of hydrophobic solvation [J].

Gallicchio, E ;

Kubo, MM ;

Levy, RM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (26) :6271-6285

[10]

The hydrophobic effect and the influence of solute-solvent attractions [J].

Huang, DM ;

Chandler, D .

JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (08) :2047-2053

← 1 2 3 →