Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.
Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.
复制标题
使用具有标准力场的并行遗传算法预测柔性分子的晶体结构。
DOI：
10.1002/jcc.21189
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发表时间：
2009
影响因子：
3
通讯作者：
Facelli,JulioC
中科院分区：
文献类型：
--
作者：
Kim,Seonah;Orendt,AnitaM;Ferraro,MartaB;Facelli,JulioC
本文介绍了我们的分布式计算框架的晶体结构预测（CSP）的改进的遗传算法的晶体和集群预测（MGAC），预测柔性分子的晶体结构使用的一般琥珀力场（GAFF）和CHARMM程序的应用。MGAC分布式计算框架包括一系列紧密集成的计算机程序，用于生成分子的力场，使用分布式并行遗传算法对晶体结构进行采样，并对结构进行局部能量最小化，然后对最相关的结构进行分类，排序和存档。我们的研究结果表明，该方法可以一致地找到实验已知的柔性分子的晶体结构，但在一些晶体中观察到的缺失结构和不良排名的数量表明，需要进一步改进的潜力。© 2009威利期刊公司.《计算化学杂志》，2009年
This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling crystal structures using a distributed parallel genetic algorithm and local energy minimization of the structures followed by the classifying, sorting, and archiving of the most relevant structures. Our results indicate that the method can consistently find the experimentally known crystal structures of flexible molecules, but the number of missing structures and poor ranking observed in some crystals show the need for further improvement of the potential. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009