NEW DEVELOPMENTS OF EDMC

EDMC的新进展

• 批准号: 6309552
• 负责人: Daniel Roberto Ripoll
• 金额: $ 2.43万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-12-01 至 2000-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6309552
• 关键词: biological products; biomedical resource; computers; proteins; structural biology; technology /technique

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.

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。 的程序 包括对可接受构象的聚类分析。 这 信息被用在proximity来指导搜索全球 最小 此外，用于生成扰动的替代程序 构象-用于采样构象空间-是 包括. 这些程序被发现可以提高 方法是产生大量的低能构象。 的 用改进的EDMC方法探索了构象空间 20个残基的多肽链，其序列对应于 蜂毒肽的膜结合部分。 ECEPP/3算法用于 描述链的构象能。 精疲力竭的 搜索涉及14个独立运行的程序， 整个研究的最低能量构象（LE）（-91.0 kcal/mol） 在四次运行中， 在其余的试验中发现能量不超过1.8 kcal/mol 除了运行8之外。 LEC与构象相同 Lee等人（1997）最近报道， 在他们的研究中获得的构象使用构象空间 退火方法 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 这一特定序列的函数。