Water-peptide dynamics during conformational transitions


Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions and the dynamical correlations of water with the peptide's configurational motions indicate that the water molecules represent an integral part of the molecular system during the conformational changes, in contrast to the metastable periods when water and peptide dynamics are essentially decoupled.

Publication DOI: https://doi.org/10.1021/jz400051p
Divisions: College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
Uncontrolled Keywords: peptide conformations,conformational transitions,water dynamics,conformational dynamics,Materials Science(all)
Last Modified: 15 May 2024 07:09
Date Deposited: 19 Mar 2013 12:06
Full Text Link: http://pubs.acs ... .1021/jz400051p
Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
PURE Output Type: Article
Published Date: 2013-02-19
Authors: Nerukh, Dmitry (ORCID Profile 0000-0001-9005-9919)
Karabasov, Sergey



Version: Published Version

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