Using the Anabaena sensory rhodopsin (ASR) as the reference system, we investigate the possibility of using computer models that is capable to systematically predict the changes in the double bond photoisomerization dynamics which is the simplest light-driven biological reaction, occurring upon mutation. Using the automatic protocol developed, we found that the conformations of lysine that bounded to chromophore would have a critical impact on the excited state potential energy surface on the wild-type ASR. The impact of different parameters in protocol were investigated. Excited state trajectories were performed and were compared with the experimental results.  Relevant data and results will be presented.

Computational study of photoisomerization of Anabaena sensory rhodopsin

247th National Meeting (2014)

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