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Protein folding using coarse-grained optimal control and molecular dynamics

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dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentCCBB (The Center for Computational Biology and Bioinformatics)
dc.contributor.facultymemberYes
dc.contributor.kuauthorArkun, Yaman
dc.contributor.kuauthorGür, Mert
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteResearch Center
dc.date.accessioned2024-11-09T22:50:33Z
dc.date.issued2011
dc.description.abstractProtein folding is formulated as a moving horizon optimal control problem. We present a novel method that combines coarse-grained optimal control and molecular dynamics to generate dynamical folding trajectories with full atomic details. The method is applied to a benchmark protein, Villin headpiece.
dc.description.fulltextNo
dc.description.harvestedfromManual
dc.description.indexedbyScopus
dc.description.openaccessYES
dc.description.peerreviewstatusN/A
dc.description.publisherscopeInternational
dc.description.readpublishN/A
dc.description.sponsoredbyTubitakEuN/A
dc.description.studentonlypublicationNo
dc.description.studentpublicationYes
dc.description.versionN/A
dc.identifier.WoSQuartileN/A
dc.identifier.doi10.3182/20110828-6-IT-1002.02489
dc.identifier.embargoN/A
dc.identifier.endpage14216
dc.identifier.isbn9783902661937
dc.identifier.issn1474-6670
dc.identifier.issue1 PART 1
dc.identifier.scopus2-s2.0-84866751830
dc.identifier.startpage14213
dc.identifier.urihttps://doi.org/10.3182/20110828-6-IT-1002.02489
dc.identifier.urihttps://hdl.handle.net/20.500.14288/6673
dc.identifier.volume44
dc.keywordsOptimal control systems
dc.keywordsProtein folding
dc.keywordsProteins
dc.keywordsCoarse-grained
dc.keywordsMoving horizon
dc.keywordsOptimal control problem
dc.keywordsOptimal controls
dc.keywordsVillin headpiece
dc.keywordsMolecular dynamics
dc.language.isoeng
dc.publisherIFAC
dc.relation.affiliationKoç University
dc.relation.collectionKoç University Institutional Repository
dc.relation.ispartofIFAC Proceedings Volumes (IFAC-PapersOnline)
dc.relation.openaccessN/A
dc.rightsN/A
dc.subjectChemical and biological engineering
dc.titleProtein folding using coarse-grained optimal control and molecular dynamics
dc.typeConference Proceeding
dspace.entity.typePublication
local.contributor.kuauthorArkun, Yaman
local.contributor.kuauthorGür, Mert
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