Identification of metastable states in peptide’s dynamics

descriptionPublicationkeyboard_double_arrow_right Article 25 Oct 2010 English Publisher:AIP PublishingJournal:The Journal of Chemical Physics, volume 133 (issn: 0021-9606, eissn: 1089-7690,

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Authors: Ruzhytska, Svitlana; Jacobi, Martin N.; Jensen, Christian H.; Nerukh, Dmitry;

doi: 10.1063/1.3493333

pmid: 21033770

Identification of metastable states in peptide’s dynamics

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Abstract

A recently developed spectral method for identifying metastable states in Markov chains is used to analyze 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.

Related Organizations

Chalmers University of Technology
Sweden
University of Cambridge
United Kingdom

Keywords

Alanine, Proline, Leucine, Protein Conformation, Valine, Molecular Dynamics Simulation, Oligopeptides, Markov Chains

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