配体-受体相互作用中的水和蛋白质运动。
Water and protein movements in ligand-receptor interactions.
作者信息
Chau P-L
机构信息
Department of Biochemistry, University of Cambridge, Cambridge, CB2 1QW United Kingdom.
出版信息
J Biol Phys. 2002 Jun;28(2):173-81. doi: 10.1023/A:1019942606503.
Abstract
I have recently developed a novel method `mutual repulsion' for simulating ligand unbindingfrom receptor. Combined with adiabatic switching,this method can evaluate the free energy change of unbinding. Mutualrepulsion has been applied to the bovine serum retinol-bindingprotein-retinol complex (1HBP). Large changes in amino acid configurationis observed in only three residues at the mouth of the binding site. Thechange in water structure around the ligand, from bulk-phase tohydrophobic hydration, as retinol unbinds, is also described.
摘要
我最近开发了一种用于模拟配体从受体上解离的新方法——“相互排斥法”。结合绝热切换，该方法可以评估解离的自由能变化。相互排斥法已应用于牛血清视黄醇结合蛋白 - 视黄醇复合物（1HBP）。仅在结合位点开口处的三个残基中观察到氨基酸构型的巨大变化。文中还描述了随着视黄醇解离，配体周围水结构从体相水变为疏水水合的变化。
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