基于软粘性偶极 - 四极 - 八极水模型的生物分子溶剂化作用
Solvation of Biomolecules by the Soft Sticky Dipole-Quadrupole-Octupole Water Model.
作者信息
Te Jerez A, Tan Ming-Liang, Ichiye Toshiko
机构信息
Department of Chemistry, Georgetown University, Washington, DC, 20057.
出版信息
Chem Phys Lett. 2010 Feb 5;486(1-3):70-73. doi: 10.1016/j.cplett.2009.12.089.
Abstract
The soft sticky dipole-quadrupole-octupole (SSDQO) potential energy function represents a water molecule by a single site with a van der Waals sphere and point multipoles. Previously, SSDQO was shown to give good properties for liquid water and solvation of simple ions and is faster than three point models. Here, SSDQO is assessed for solvating biologically relevant molecules having a multi-site, partial charge description. Monte Carlo simulations of ethanol, benzene, and N-methylacetamide in SSDQO with SPC/E moments showed the water structure was as good as in SPC/E. Thus, SSDQO is potentially useful for simulations of biological macromolecules in aqueous solution.
摘要
软粘性偶极-四极-八极（SSDQO）势能函数通过具有范德华球和点多极子的单个位点来表示水分子。此前，SSDQO已被证明对液态水以及简单离子的溶剂化具有良好的性质，并且比三点模型更快。在此，对SSDQO用于溶剂化具有多位点、部分电荷描述的生物相关分子进行了评估。在具有SPC/E矩的SSDQO中对乙醇、苯和N-甲基乙酰胺进行的蒙特卡罗模拟表明，水结构与SPC/E中的一样好。因此，SSDQO对于模拟水溶液中的生物大分子可能是有用的。
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