Publication:
Intraresidual correlated motions in peptide chains

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bastida-et-al-2019-intraresidual-correlated-motions-in-peptide-chains.pdf(2.62 MB)
Date
2019-10-31
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Authors
Bastida, Adolfo ; Carmona García, Javier ; Zúñiga, José ; Requena, Alberto ; Cerezo, Javier
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Publisher
American Chemical Society
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Química Física
DOI
https://doi.org/10.1021/acs.jcim.9b00842
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info:eu-repo/semantics/article
Description
© 2019 American Chemical Society. This document is Published version of a Published Work that appeared in final form in Journal of Chemical Information and Modeling. To access the final edited and published work see https://doi.org/10.1021/acs.jcim.9b00842
Abstract
We investigate the interresidual and intraresidual correlations between dihedral displacements of adjacent residues within model polyalanine peptides by analyzing extensive molecular dynamics trajectories. Correlations are evaluated individually at different residue conformations covering the whole (ϕi ,ψi )-space. From these, we draw maps that unveil an unprecedented strong intramolecular correlation displaying opposite (correlated/anticorrelated) behaviors at different conformations. Both interresidual and intraresidual correlations arise from the propensity of the peptide to minimize the overall atomic displacements.
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Conformation , Molecular mechanics , Molecular modeling , Molecules , Peptides and proteins
Citation
Journal of Chemical Information and Modeling, 2019, Vol. 59, N. 11, pp. 4524−4527
URI
http://hdl.handle.net/10201/146647
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