Conformation-family Monte Carlo: a new method for crystal structure prediction.
Conformation-family Monte Carlo: a new method for crystal structure prediction.
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构象族蒙特卡罗：晶体结构预测的新方法。
DOI：
10.1073/pnas.231479298
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发表时间：
2001
影响因子：
11.1
通讯作者：
Scheraga,HA
中科院分区：
文献类型：
--
作者：
Pillardy,J;Arnautova,YA;Czaplewski,C;Gibson,KD;Scheraga,HA
构象族蒙特卡罗方法是近年来发展起来的一种用于寻找大分子构象空间的全局优化方法。在本文中，我们采用这种方法来预测有机分子的晶体结构，而不假设任何对称约束，除了单位细胞中的分子数量。这种方法维护了一个低能量结构的数据库，这些结构被聚类成家族。该数据库中的结构采用Metropolis-type Monte Carlo方法和能量最小化方法进行迭代改进，其中搜索偏向于最低能量族的区域。利用AMBER和W99两种常用力场，将构象族蒙特卡罗方法应用于9个刚性和柔性有机分子。该方法对刚性分子和具有扭转自由度的分子均有较好的效果。
A new global optimization method, Conformation-family Monte Carlo, has been developed recently for searching the conformational space of macromolecules. In the present paper, we adapted this method for prediction of crystal structures of organic molecules without assuming any symmetry constraints except the number of molecules in the unit cell. This method maintains a database of low energy structures that are clustered into families. The structures in this database are improved iteratively by a Metropolis-type Monte Carlo procedure together with energy minimization, in which the search is biased toward the regions of the lowest energy families. The Conformation-family Monte Carlo method is applied to a set of nine rigid and flexible organic molecules by using two popular force fields, AMBER and W99. The method performed well for the rigid molecules and reasonably well for the molecules with torsional degrees of freedom.