Computer Simulation of Conformation-Coupled Proton Transfer in Bacteriorhodopsin

点击翻译按钮获取中文摘要

Computer simulations will be performed of the bacteriorhodopsin photocycle starting from the photoisomerized state. These simulations will use as starting geometries recently determined experimental structures of the protein in a number of intermediate states. The calculations will use "molecular kinematics" methodology that determines minimum-energy pathways in configurational space between known end-state structures, in combination with hybrid quantum mechanical/molecular mechanical modeling. Pathways for proton transfer and for structural change will be determined, and it will be of particular interest to gain insight into how the two are coupled. Additional calculations will be performed to understand chloride ion pumping in halorhodopsin.