Cho Byung Moon, Walker Ross C, Amer Halima, Mercer Ian, Klug David R, Gould Ian R
Biological and Biophysical Chemistry Group and Molecular Dynamics Group, Department of Chemistry, Imperial College London, London, U.K.
J Phys Chem B. 2005 Mar 31;109(12):5954-61. doi: 10.1021/jp0470748.
Electron-vibration coupling in zinc substituted myoglobin has been calculated using a quantum mechanical/molecular mechanical method. The methodology has been tested by a direct comparison of the calculated optical observables, the steady-state optical spectra and three-pulse-photon-echo-peak-shift (3PEPS) function, to those experimentally measured showing a qualitative agreement. A range of experiments and calculations were performed to explain the discrepancies, which lead to the conclusion that the discrepancy originates from adiabatic coupling of the two nearly degenerate electronic transitions.
采用量子力学/分子力学方法计算了锌取代肌红蛋白中的电子-振动耦合。通过将计算得到的光学可观测量、稳态光谱和三脉冲光子回波峰移（3PEPS）函数与实验测量值进行直接比较，对该方法进行了测试，结果显示出定性的一致性。进行了一系列实验和计算来解释这些差异，得出的结论是，差异源于两个近简并电子跃迁的绝热耦合。
