Optimization of hydrocarbon chain interaction parameters: Application to the simulation of fluid phase lipid bilayers
Optimization of hydrocarbon chain interaction parameters: Application to the simulation of fluid phase lipid bilayers
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DOI：
10.1021/jp983219x
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发表时间：
1999-07-29
影响因子：
3.3
通讯作者：
Scott, HL
中科院分区：
文献类型：
--
作者：
Chiu, SW;Clark, MM;Scott, HL
我们已经进行了分子动力学模拟的正己烷，正癸烷，正十五烷，和5-癸烯，以找到一组最佳的参数，不同分子上的原子之间的非键相互作用。这种优化是必要的，因为通过拟合到单个正烷烃而优化的先前参数集在应用于具有与拟合值不同的链长的液体烷烃的模拟时不能很好地工作。为了模拟流体相脂质双层，其中烃环境在双层内部的不同深度处是不同的，必须具有用于可靠模拟的鲁棒参数集。我们已经找到了这样一个集合，在本文中，我们描述了优化过程，并给出结果。
We have carried out molecular dynamics simulations of n-hexane, n-decane, n-pentadecane, and 5-decene in order to find an optimal set of parameters for nonbonded interactions between atoms on different molecules. This optimization is necessary because previous parameter sets optimized by fitting to a single n-alkane do not work well when applied to the simulation of a liquid alkane with a chain length different from the fitted value. For the simulation of fluid phase lipid bilayers in which the hydrocarbon environment is different at different depths in the bilayer interior, it is essential to have a robust parameter set for reliable simulations. We have found such a set, and in this paper we describe the optimization procedure and give the results.