NEW DEVELOPMENTS OF EDMC

静电驱动蒙特卡罗(EDMC)方法已被 通过添加一系列新功能，大大改进了性能。一种程序，用于 对接受的构象进行了聚类分析。这 在产品中使用信息来指导对全局的搜索 最低限度。此外，产生扰动的替代过程 用于对构象空间进行采样的构象是 包括在内。这些程序被发现提高了治疗的有效性 方法是通过产生大量的低能构象来实现。这个 用改进的EDMC方法对构象空间进行了研究 20个残基的多肽链的序列对应于 蜂毒素的膜结合部分。ECEPP/3算法被用于 描述链的构象能。在筋疲力尽之后 搜索涉及该过程的14个独立运行， 整个研究的最低能量构象(LE)(-91.0千卡/摩尔) 在四次跑动中被包围，而在 在其余的运行中发现能量不超过1.8千卡/摩尔 除了RUN 8之外，LEC与构象相同 Lee等人最近报道。(1997)被评为最低能量 利用构象空间研究得到的构象 退火法。这些结果表明，这种构象可能 对应于ECEPP/3势的全局能量最小值 此特定序列的函数。

The electrostatically driven Monte Carlo (EDMC) method has been greatly improved by adding a series of new features. A procedure for cluster analysis of the accepted conformations was included. This information is used in the proedure to guide the search for the global minimum. Also, alternative procedures for generating perturbed conformations - used for sampling the conformational space - were included. These procedures are found to enhance the efficacy of the method by generating a larger number of low-energy conformations. The improved EDMC method has been used to explore the conformational space of a 20-residue polypeptide chain whose sequence corresponds to the membrane-bound portion of melittin. The ECEPP/3 algorithm was used to describe the conformational energy of the chain. After an exhausting search involving 14 independent runs of the procedure, the lowest-energy conformation (LE) (-91.0 kcal/mol) of the entire study was encounagered in four of the runs, while conformations higher in energy by no more than 1.8 kcal/mol were found in the remaining runs with the exception of run 8. LEC is identical to the conformation reported recently by Lee, et.al. (1997) as the lowest-energy conformation obtained in their study using the conformational space annealing method. These results suggest that this conformation may correspond to the global energy minimum of the ECEPP/3 potential function for this specific sequence.