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Ab initio simulation of a 57-residue protein in explicit solvent reproduces the native conformation in the lowest free-energy cluster

An enhanced conformational sampling method, multicanonical molecular dynamics (McMD), was applied to the ab intio folding of the 57-residue first repeat of human glutamyl- prolyl-tRNA synthetase (EPRS-R1) in explicit solvent. The simulation started from a fully extended structure of EPRS-R1 and did...

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Библиографические подробности
Главные авторы: Ikebe, Jinzen, Standley, Daron M, Nakamura, Haruki, Higo, Junichi
Формат: Artigo
Язык:Inglês
Опубликовано: Wiley Subscription Services, Inc., A Wiley Company 2011
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC3047075/
https://ncbi.nlm.nih.gov/pubmed/21082745
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/pro.553
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