Karlsruhe Institute of Technology, Institute of Physical Chemistry, Karlsruhe, Germany.
Phys Chem Chem Phys. 2013 Aug 14;15(30):12582-90. doi: 10.1039/c3cp44280b.
The first proton transfer in the bacteriorhodopsin photocycle takes place during the L → M transition. Structural details of the pre proton transfer L intermediate have been investigated using experiments and computations. Here, we assess L-state structural models by performing hybrid quantum mechanical/molecular mechanical molecular dynamics and excitation energy calculations. The computations suggest that a water-bridged twisted retinal structure gives the closest agreement with the experimental L/bR shift in the excitation energy.
细菌视紫红质光循环中的第一次质子转移发生在 L→M 跃迁期间。使用实验和计算研究了预质子转移 L 中间态的结构细节。在这里，我们通过执行混合量子力学/分子力学分子动力学和激发能计算来评估 L 态结构模型。计算表明，水桥接的扭曲视黄醛结构与实验中 L/bR 激发能的位移最为吻合。
