FKBP12与其抑制剂作用的结合自由能计算  

FREE ENERGY CALCULATION OF FKBP12 AND IT'S INHIBITOR

作　　者：扈国栋[1] 张少龙[1] 张庆刚[1] 刘新国[1] 刘宝山[1] 孙善书[1] 

机构地区：[1]山东师范大学物理与电子科学学院,济南250014

出　　处：《山东师范大学学报（自然科学版）》2008年第2期34-35,38,共3页Journal of Shandong Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(10474060;10504017);山东省自然科学基金资助项目(Q2006A06)

摘　　要：FKBP12(FK506-binding proteins-12)是一种具有神经保护和促神经再生作用的蛋白.文中采用分子动力学模拟取样,运用MM-PBSA方法计算了FKBP12-TST复合物的绝对结合自由能.通过能量分解的方法考察了FKBP12分子主要残基与配体TST之间的相互作用.FKBP12 plays important roles in the treatment of nerve injuries and neurodegenemtive disorders. The absolute binding free energy of FKS06 - binding proteins - 12 with a potent inhibitor TST was calculated by molecular dynamics simulation with MM- PBSA method, and reasonable results were obtained. Furthermore, the interaction between FKBP12 and TST was evaluated by energy decomposition analysis.

关 键 词：分子动力学 MM-PBSA 结合自由能 FKBP12 抑制剂 

分 类 号：O641.12[理学—物理化学]