蛋白质晶体结构刚体优化的新方法

A new method of rigid-body refinement for protein crystal structures

将多元函数的变尺度法与两电子密度图的相关系数相结合,得到一种能够对蛋白质晶体结构进行刚体优化的新方法.初步测试结果表明,该方法能够明显地改善待测晶体的初始模型在晶胞中的取向和位置.而与最大似然方法相比,该方法可能更适用于搜索空间中存在大量局域极值点的情况.

A new rigid-body refinement method for protein crystal structures is described.It is based on ＂Variable Metric Methods in Multidimensions＂and＂the Electron Density Map Correlation Coefficient＂.Test shows that the orientation and translation of the initial models can be improved effectively by this new method.And it can escape from the local extremum and reach the global optimum more easily than the maximum likelihood method when the search space has a large number of local extremum points.