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Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2статья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 апреля 2022 г.
- Авторы: Kusochek Pavel A., Scherbinin Andrei V., Bochenkova Anastasia V.
- Журнал: Journal of Physical Chemistry Letters
- Том: 12
- Год издания: 2021
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 8664
- Последняя страница: 8671
- DOI: 10.1021/acs.jpclett.1c02312
- Аннотация: 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 at- tributed to nonreactive states. The mechanism that produces long-lived states is un- clear. 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 con- formations, 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.
- Добавил в систему: Кусочек Павел Александрович
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