Effect of Carbon Spacer Length on Zwitterionic Carboxybetaines

被引：106

作者：

Shao, Qing ^{[1
]}

Jiang, Shaoyi ^{[1
]}

机构：

[1] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2013年 / 117卷 / 05期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS; FORCE-FIELD; HYDRATION; NANOPARTICLES; POTENTIALS; ADSORPTION; SURFACES; DISTANCE; BEHAVIOR;

D O I：

10.1021/jp3094534

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：

Zwitterionic carboxybetaines (CBs) are ubiquitous in nature and considered promising materials for biological and chemical applications. A thorough understanding of the effect of carbon spacer length (CSL) on molecular properties is important. In this work, using molecular dynamics simulation and quantum chemical calculation, we investigated the effect of CSL on the molecular properties of CB molecules. The hydration number, structure, and dynamics of carboxylic and trimethyl ammonium groups were investigated and found to present different behaviors in regards to the variation of CSL. The simulation results with partial charges developed from quantum chemical calculations were compared with those with partial charges from the OPLS all atom (OPLSAA) force field. The hydration free energy of CB molecules and CB-Na+ association was also studied as a function of CSL.

引用

页码：1357 / 1366

页数：10

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