Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

被引：386

作者：

Yu, Haibo ^{[1
]}

Whitfield, Troy W. ^{[2
]}

Harder, Edward ^{[1
]}

Lamoureux, Guillaume ^{[3
]}

Vorobyov, Igor ^{[4
]}

Anisimov, Victor M. ^{[4
]}

MacKerell, Alexander D., Jr. ^{[4
]}

Roux, Benoit ^{[1
,2
]}

机构：

[1] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA

[2] Argonne Natl Lab, Biosci Div, Argonne, IL 60649 USA

[3] Concordia Univ, Dept Chem & Biochem, Montreal, PQ H4B 1R6, Canada

[4] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2010年 / 6卷 / 03期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; WATER INTERACTION POTENTIALS; MANY-BODY POLARIZATION; ALKALI-METAL IONS; GIBBS FREE-ENERGY; AB-INITIO; DIELECTRIC-PROPERTIES; HYDRATION ENERGIES; SOLVATION; HALIDE;

D O I：

10.1021/ct900576a

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：

An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monatomic ions including cations of the alkali metals (Li+, Na+, K+, Rb+, and Cs+) and alkaline earth elements (Mg2+, Ca2+, Sr2+, and Ba2+) along with Zn2+ and halide anions (F-, Cl-, Br-, and I-). The models are parametrized, in conjunction with the polarizable SWM4-NDP water model [Lamoureux et al. Chem. Phys. Lett, 2006, 418, 245], to be consistent with a wide assortment of experimentally measured aqueous bulk thermodynamic properties and the energetics of small ion-water clusters. Structural and dynamic properties of the resulting ion models in aqueous solutions at infinite dilution are presented.

引用

页码：774 / 786

页数：13

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