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- W3196862591 abstract "The light-driven sodium-pump rhodopsin KR2 exhibits ultrafast photoisomerization dynamics of its all-trans protonated Schiff-base retinal (PSBR). However, the excited-state decay of KR2 also shows slow picosecond time constants, which are attributed to nonreactive states. The mechanism that produces long-lived states is unclear. Here, by using molecular dynamics simulations and large-scale XMCQDPT2-based QM/MM modeling, we explore the origin of reactive and nonreactive states in KR2. By calculating the S0–S1 vibronic band shapes, we gain insight into the early-time excited-state dynamics of PSBR and show that the protein environment can significantly alter vibrational modes that are active upon photoexcitation, thus facilitating photoisomerization from all-trans to 13-cis PSBR. Importantly, we reveal structural heterogeneity of the retinal-binding pocket of KR2, characterized by three distinct conformations, and conclude that the formation of a strong hydrogen bond between the retinal Schiff base and its counterion is essential for the ultrafast reaction dynamics." @default.
- W3196862591 created "2021-09-13" @default.
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- W3196862591 date "2021-09-02" @default.
- W3196862591 modified "2023-10-03" @default.
- W3196862591 title "Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2" @default.
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- W3196862591 doi "https://doi.org/10.1021/acs.jpclett.1c02312" @default.
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