Hauptman H A, Xu H, Weeks C M, Miller R
Hauptman-Woodward Medical Research Institute, Buffalo, NY 14203, USA.
Acta Crystallogr A. 1999 Sep 1;55 ( Pt 5):891-900. doi: 10.1107/s0108767399003918.
The simple cosine function used in the formulation of the traditional minimal principle and the related Shake-and-Bake algorithm is here replaced by a function of exponential type and its expected value and variance are derived. These lead to the corresponding exponential minimal principle and its associated Exponential Shake-and-Bake algorithm. Recent applications of the exponential function to several protein structures within the Shake-and-Bake framework suggest that this function leads, in general, to significant improvements in the success rate (percentage of trial structures yielding solution) of the Shake-and-Bake procedure. However, only in space group P1 is it presently possible to assign optimal values a priori for the exponential-function parameters.
在传统最小原理公式和相关的摇晃烘焙算法中使用的简单余弦函数，在此被指数型函数所取代，并推导了其期望值和方差。这些推导出了相应的指数最小原理及其相关的指数摇晃烘焙算法。指数函数在摇晃烘焙框架内对几种蛋白质结构的最新应用表明，该函数通常会使摇晃烘焙过程的成功率（产生解决方案的试验结构的百分比）得到显著提高。然而，目前仅在空间群P1中才有可能事先为指数函数参数指定最佳值。
