Multicanonical Monte Carlo simulations of a de novo designed protein with end-to-end beta-sheet

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dc.contributor.authorUyaver, Şahin
dc.contributor.authorHansmann, Ulrich H. E.
dc.date.accessioned2020-11-21T15:54:39Z
dc.date.available2020-11-21T15:54:39Z
dc.date.issued2014en_US
dc.departmentİstanbul Ticaret Üniversitesien_US
dc.descriptionPubMed ID: 24527937en_US
dc.description.abstractOne of the smallest proteins with end-to-end beta-sheet is the designed 36-residue protein DS119. We recently suggested that the rate-limiting step in the folding of the beta alpha beta protein is the formation of the central helix that then provides a scaffold for the parallel beta-sheet formed by the two chain ends. In the present report we investigate whether and how this folding mechanism depends on the energy function, and compare the efficiency of molecular dynamics and Monte Carlo implementations of multicanonical sampling. While we find the native structure with similar frequency as in our previous simulations, we observe that the folding mechanism differs for both force fields. (C) 2014 AIP Publishing LLC.en_US
dc.description.sponsorshipNational Science FoundationNational Science Foundation (NSF) [CHE-1266256] -- We acknowledge support from the National Science Foundation (research Grant No. CHE-1266256). The simulations were done on the BOOMER cluster of the University of Oklahoma. S.U. thanks the Department of Chemistry and Biochemistry for kind hospitality during his sabbatical stay at University of Oklahoma. -- --en_US
dc.identifier.doi10.1063/1.4865127en_US
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.issue6en_US
dc.identifier.pmid24527937en_US
dc.identifier.scopus2-s2.0-84907221211en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1063/1.4865127
dc.identifier.urihttps://hdl.handle.net/11467/3870
dc.identifier.volume140en_US
dc.identifier.wosWOS:000331868100044en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAmer Inst Physicsen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.titleMulticanonical Monte Carlo simulations of a de novo designed protein with end-to-end beta-sheeten_US
dc.typeArticleen_US

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