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Article

Hydrogen-Bonding Interaction Regulates Photoisomerization of a Single-Bond-Rotation Locked Photoactive Yellow Protein Chromophore in Protein.

The journal of physical chemistry letters - 2 Apr 2020

Zhang Teng-Shuo, Fang Ye-Guang, Song Xiu-Fang, Fang Wei-Hai, Cui Ganglong

Abstract excerpt

We have employed the QM(CASPT2//CASSCF)/MM method to explore the excited-state isomerization and decay mechanism of a single-bond-rotation locked photoactive yellow protein (PYP) chromophore in wild-type and mutant proteins. The S1 state is a spectroscopically bright state in the Franck-Condon region. In this state, there exist two excited-state isomerization pathways separately related to the clockwise and...

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PMID: 32150415
DOI: 10.1021/acs.jpclett.0c00294

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