Identification of metastable states in peptide's dynamics


A recently developed spectral method for identifying metastable states in Markov chains is used to analyse the conformational dynamics of a four residue peptide Valine-Proline-Alanine-Leucine. We compare our results to empirically defined conformational states and show that the found metastable states correctly reproduce the conformational dynamics of the system.

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Divisions: College of Engineering & Physical Sciences > School of Informatics and Digital Engineering > Mathematics
College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
Additional Information: Copyright 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (citation of published article) and may be found at
Uncontrolled Keywords: spectral method,metastable states,Markov chains,conformational dynamics,four-residue peptide valine-proline-alanine-leucine,Physical and Theoretical Chemistry,Medicine(all),Physics and Astronomy(all)
Publication ISSN: 1089-7690
Full Text Link: http://jcp.aip. ... /i16/p164102_s1
Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
PURE Output Type: Article
Published Date: 2010-10-25
Authors: Ruzhytska, Svitlana
Jacobi, Martin N.
Jensen, Christian H.
Nerukh, Dmitry (ORCID Profile 0000-0001-9005-9919)


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