Refined OPLS All-Atom Force Field Parameters for n-Pentadecane, Methyl Acetate, and Dimethyl Phosphate
Refined OPLS All-Atom Force Field Parameters for n-Pentadecane, Methyl Acetate, and Dimethyl Phosphate
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DOI：
10.1021/jp408162d
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发表时间：
2013-12-26
影响因子：
3.3
通讯作者：
Pasenkiewicz-Gierula, Marta
中科院分区：
文献类型：
--
作者：
Murzyn, Krzysztof;Bratek, Maciej;Pasenkiewicz-Gierula, Marta
OPLS全原子力场（OPLS/AA）是一种经过微调的通用全原子力场，可以精确再现有机液体的凝聚相性质。然而，它在脂质膜建模中的应用受到限制，主要是因为无法正确描述模型脂质双层的相行为和疏水核心的组织。本文报道了正戊烷、乙酸甲酯和磷酸二甲酯阴离子的新的ops /AA参数。对于新的力场参数，我们的计算结果与许多参考数据非常吻合，包括液体密度、蒸发焓、水化自由能和选择的输运性质。新的OPLS/AA参数已成功用于细菌糖脂双层的亚微秒MD模拟，其结果将很快在其他地方发表。
OPLS All-Atom (OPLS/AA) is a generic all-atom force field which was fine-tuned to accurately reproduce condensed phase properties of organic liquids. Its application in modeling of lipid membranes is, however, limited mainly due to the inability to correctly describe phase behavior and organization of the hydrophobic core of the model lipid bilayers. Here we report new OPLS/AA parameters for n-pentadecane, methyl acetate, and dimethyl phosphate anion. For the new force field parameters, we show very good agreement between calculated and numerous reference data, including liquid density, enthalpy of vaporization, free energy of hydration, and selected transport properties. The new OPLS/AA parameters have been used in successful submicrosecond MD simulations of bilayers made of bacterial glycolipids whose results will be published elsewhere shortly.