模拟退火方法研究线性肽构象与环化的关系  

Application of Simulated Annealing:Study on Relationship between Conformation of Linear Peptides and Their Cyclization Yields

作　　者：邓巧临 来鲁华[1] 韩玉真[1] 苗振伟[1] 季爱雪 徐筱杰[1] 

机构地区：[1]北京大学化学系,北京100871

出　　处：《物理化学学报》1994年第5期444-448,共5页Acta Physico-Chimica Sinica

基　　金：863计划资助

摘　　要：采用蒙特卡罗模拟退火方法对一系列线性五肽进行了构象分析，探索了线性肽的优势构象与其环化产率之间的关系．构象分析所得到的预测结果与实验结果吻合．Simulated armealing is a promising new method for conformational analysis of flexible molecules. It differentiates from the conventional molecular mechanics optimization in that it not only accepts the changes that the energy decreases, but also accepts some uphin changes. so it is possible to make transitions out of the local minima and reach the global minimum of the system. The program SAPEP has been made using ECEPP/2 force field for conformational analysis of peptides. A set of linear peptides which was cyclized into the same cyclopentapeptide was analysed using SAPEP in order to explore the relationship between the conformation and yield of cyclization. The results show that relationship exists between the conformation and yield.

关 键 词：蒙特卡罗模拟 退火 构象 环化 肽 

分 类 号：Q514.3[生物学—生物化学]