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Intraresidual Correlated Motions in Peptide Chain

preprint
submitted on 18.09.2019, 08:42 and posted on 23.09.2019, 15:45 by Adolfo Bastida, Javier Carmona-García, José Zúñiga, Alberto Requena, Javier Cerezo
Conformational flexibility of polypeptide chains is mainly driven by changes in the (phi, psi) dihedrals of each residue. Such motions, however, are not completely independent, as certain (anti)correlated motions are favored. In this work, we investigate the correlations between the dihedral displacements of adjacent residues, (Δphi i, Δpsi i+1) and (Δphi i-1, Δpsi i), i.e. interresidual, and within the same residue, (Δphi i, Δpsi i), i.e. intraresidual, by analyzing extensive Molecular Dynamics trajectories of initially extended polyalanine chains in detail. Correlations are evaluated individually at different residue conformations covering the whole (phi, psi)-space. From these we draw maps which clearly show how the coupled motions strongly depend on the conformation, thus unveiling an unprecedented strong intramolecular correlation displaying opposite (correlated/anticorrelated) behaviors at different conformations. By developing a tailored model, it is also demonstrated that both inter and intraresidual correlations arise from the propensity of the peptide to minimize the overall atomic displacements along the whole polypeptide chain.

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in Journal of Chemical Information and Modeling

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Funding

This work was partially supported by the Spanish Agencia Estatal de Investigaci\'on (AEI) and Fondo Europeo de Desarrollo Regional (FEDER, UE) under Project CTQ2016-79345-P and by the Fundaci\'on S\'eneca under Project 20789/PI/18.

History

Email Address of Submitting Author

bastida@um.es

Institution

Universidad de Murcia

Country

Spain

ORCID For Submitting Author

0000-0002-8193-9233

Declaration of Conflict of Interest

The authors declare no competing financial interests.

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Read the published paper

in Journal of Chemical Information and Modeling

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