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.
出处
《山东师范大学学报（自然科学版）》
CAS
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)
