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Energy landscape of a beta-hairpin peptide in explicit water studied by multicanonical molecular dynamicsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 марта 2022 г.
- Авторы: Higo Jucichi, Galzitskaya Oxana V., Ono Satoshi, Nakamura Haruki
- Журнал: Chemical Physics Letters
- Том: 337
- Номер: 1-3
- Год издания: 2001
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 169
- Последняя страница: 175
- DOI: 10.1016/s0009-2614(01)00118-x
- Аннотация: A beta -hairpin peptide [Ace-Ile-Thr-Val-Asn-Gly-Lys-Thr-Tyr-Nme] in explicit water was studied with multicanonical molecular dynamics simulation. The obtained energy landscape was separated into two regions: deep energy wells and rugged surface. The deep wells consisted of beta -hairpin conformations with different hydrogen-bonding patterns, and the rugged surface had random-coils. Both the random-coil and the beta -hairpins were stable at 300 K. A mechanism was proposed for the beta -hairpin formation: non-oriented thermal fluctuation drives the peptide from the random-coil to a beta -hairpin. where the beta -turn is formed but the strand is partially disordered. This P-hairpin can switch to a different beta -hairpin, where the strand is ordered but the beta -turn is disordered. (C) 2001 Elsevier Science B.V. All rights reserved.
- Добавил в систему: Галзитская Оксана Валериановна