Rapid automated molecular replacement by evolutionary search
Rapid automated molecular replacement by evolutionary search
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DOI：
10.1107/s0907444998012517
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发表时间：
1999-02-01
影响因子：
2.2
通讯作者：
Fogel, DB
中科院分区：
文献类型：
--
作者：
Kissinger, CR;Gehlhaar, DK;Fogel, DB
提出了一种新的分子置换方法，该方法采用进化优化算法进行有效的六维搜索。在这个过程中，人口的初始随机分子置换解决方案是迭代优化相对于观察到的和计算出的结构因子之间的相关系数。该方法的灵敏度和可靠性提高了均匀采样的旋转搜索空间和使用连续可变的旋转和平移参数。这个过程是几个数量级光栅比系统的六维搜索，比较表明，它可以确定解决方案，使用显着不太准确或不完整的搜索模型比可能与现有的两个分子置换方法。结合该方法的程序EPMR允许快速和高度自动化地解决涉及不对称单元中的单个或多个分子的分子置换问题。EPMR已被用来解决一些困难的分子置换问题。
A new procedure for molecular replacement is presented in which an efficient six-dimensional search is carried out using an evolutionary optimization algorithm. In this procedure, a population of initially random molecular-replacement solutions is iteratively optimized with respect to the correlation coefficient between observed and calculated structure factors. The sensitivity and reliability of the method is enhanced by uniform sampling of the rotational-search space and the use of continuously variable rotational and translational parameters. The process is several orders of magnitude raster than a systematic six-dimensional search, and comparisons show that it can identify solutions using significantly less accurate or less complete search models than is possible with two existing molecular-replacement methods. A program incorporating the method, EPMR, allows the rapid and highly automated solution of molecular-replacement problems involving single or multiple molecules in the asymmetric unit. EPMR has been used to solve a number of difficult molecular-replacement problems.