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dc.contributor.author Choe, Seungho -
dc.date.accessioned 2021-01-22T06:49:30Z -
dc.date.available 2021-01-22T06:49:30Z -
dc.date.created 2020-10-29 -
dc.date.created 2020-10-29 -
dc.date.created 2020-10-29 -
dc.date.issued 2020-10 -
dc.identifier.citation AIP Advances, v.10, no.10, pp.105103 -
dc.identifier.issn 2158-3226 -
dc.identifier.uri http://hdl.handle.net/20.500.11750/12609 -
dc.description.abstract It has been known that the uptake mechanisms of cell-penetrating peptides (CPPs) depend on the experimental conditions such as the concentration of peptides, lipid composition, and temperature. In this study, we investigate the temperature dependence of the penetration of Arg 9 s into a DOPC/DOPG(4:1) membrane using molecular dynamics (MD) simulations at two different temperatures, T = 310 K and T = 288 K. Although it is difficult to identify the temperature dependence because of having only one single simulation at each temperature and no evidence of translocation of Arg 9 s across the membrane at both temperatures, our simulations suggest that following are strongly correlated with the penetration of Arg 9 s: a number of water molecules coordinated by Arg 9 s and the electrostatic energy between Arg 9 s and the lipid molecules. We also present how Arg 9 s change a bending rigidity of the membrane and how a collective behavior between Arg 9 s enhances the penetration and the membrane bending. Our analyses can be applicable to any CPPs to investigate their interactions with various membranes using MD simulations. © 2020 Author(s). -
dc.language English -
dc.publisher American Institute of Physics Inc. -
dc.title Molecular dynamics studies of interactions between Arg(9)(nona-arginine) and a DOPC/DOPG(4:1) membrane -
dc.type Article -
dc.identifier.doi 10.1063/5.0015665 -
dc.identifier.wosid 000576989900003 -
dc.identifier.scopusid 2-s2.0-85093871060 -
dc.type.local Article(Overseas) -
dc.type.rims ART -
dc.description.journalClass 1 -
dc.citation.publicationname AIP Advances -
dc.contributor.localauthor Choe, Seungho -
dc.identifier.citationVolume 10 -
dc.identifier.citationNumber 10 -
dc.identifier.citationStartPage 105103 -
dc.identifier.citationTitle AIP Advances -
dc.type.journalArticle Article -
dc.description.isOpenAccess Y -
dc.subject.keywordPlus CELL-PENETRATING PEPTIDES -
dc.subject.keywordPlus ARGININE-RICH PEPTIDES -
dc.subject.keywordPlus PLASMA-MEMBRANE -
dc.subject.keywordPlus TAT PEPTIDE -
dc.subject.keywordPlus TRANSLOCATION -
dc.subject.keywordPlus CURVATURE -
dc.subject.keywordPlus INTERNALIZATION -
dc.subject.keywordPlus SIMULATIONS -
dc.subject.keywordPlus CHOLESTEROL -
dc.subject.keywordPlus MECHANISMS -

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