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Analytical Approaches for Deriving Friction Coefficients for Selected α-Helical Peptides Based Entirely on Molecular Dynamics Simulations

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cris.lastimport.scopus2024-02-12T20:54:04Z
dc.abstract.enIn this paper we derive analytically from molecular dynamics (MD) simulations the friction coefficients related to conformational transitions within several model peptides with α-helical structures. We study a series of alanine peptides with various length from ALA5to ALA21as well as their two derivatives, the (AAQAA)3peptide and a 13-residue KR1 peptide that is a derivative of the (AAQAA)2peptide with the formula GN(AAQAA)2G. We use two kinds of approaches to derive their friction coefficients. In the local approach, friction associated with fluctuations of single hydrogen bonds are studied. In the second approach, friction coefficients associated with a folding transitions within the studied peptides are obtained. In both cases, the respective friction coefficients differentiated very well the subtle structural changes between studied peptides and compared favorably to experimentally available data
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSzoszkiewicz, Robert
dc.contributor.authorKuczera, Krzysztof
dc.contributor.authorWosztyl, Aleksandra
dc.date.accessioned2024-01-24T16:34:13Z
dc.date.available2024-01-24T16:34:13Z
dc.date.copyright2022-10-27
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number44
dc.description.versionFINAL_PUBLISHED
dc.description.volume126
dc.identifier.doi10.1021/ACS.JPCB.2C03076
dc.identifier.issn1520-6106
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/100646
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c03076
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Physical Chemistry B
dc.relation.pages8901-8912
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleAnalytical Approaches for Deriving Friction Coefficients for Selected α-Helical Peptides Based Entirely on Molecular Dynamics Simulations
dc.typeJournalArticle
dspace.entity.typePublication