Exhaustive conformational search for transition states: the case of catechol O-methyltransferase active site

Medvedev, M.G.; Panova, M.V.; Chilov, G.G.; Bushmarinov, I.S.; Novikov, F.N.; Stroganov, O.V.; Zeifman, A.A.; Svitanko, I.V.

Информация о цитировании статьи получена из Scopus, Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 августа 2017 г.

Авторы: Medvedev Michael G., Panova Maria V., Chilov Ghermes G., Bushmarinov Ivan S., Novikov Fedor N., Stroganov Oleg V., Zeifman Alexey A., Svitanko Igor V.
Журнал: Mendeleev Communications
Том: 27
Номер: 3
Год издания: 2017
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Первая страница: 224
DOI: 10.1016/j.mencom.2017.05.002
Аннотация: In this article, we propose a combination of common quantum mechanics based transition state theory and exhaustive conformational search for modeling of difficult reactions with hundreds of competing transition states. We apply this approach to study all transition state conformations of the reaction taking place in the catechol O-methyltransferase (COMT) active site in the absence of a major part of the enzyme and compare our results to the recent QM/MM modeling of this reaction within the enzyme. The main points of our method are: (1) constraining of forming bonds upon conformers generation and (2) preliminary constrained optimization of located conformations to minima using a quantum mechanical method. Importantly, the same methodology is applicable to the quantum mechanical part in QM/MM calculations and can reduce demand of large sampling in difficult cases.
Добавил в систему: Медведев Михаил Геннадьевич

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Exhaustive conformational search for transition states: the case of catechol O-methyltransferase active siteстатья

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