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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.departmentN/A
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.kuauthorArkun, Yaman
dc.contributor.kuauthorGür, Mert
dc.contributor.kuprofileFaculty Member
dc.contributor.kuprofilePhD Student
dc.contributor.researchcenterCCBB (The Center for Computational Biology and Bioinformatics)
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGraduate School of Sciences and Engineering
dc.contributor.yokid108526
dc.contributor.yokid216930
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.indexedbyWoS
dc.description.indexedbyScopus
dc.description.issue1 PART 1
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.volume44
dc.identifier.doi10.3182/20110828-6-IT-1002.02489
dc.identifier.isbn9783-9026-6193-7
dc.identifier.issn1474-6670
dc.identifier.linkhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84866751830anddoi=10.3182%2f20110828-6-IT-1002.02489andpartnerID=40andmd5=e6c6845d21b849ea0e55eb126f0a4419
dc.identifier.quartileN/A
dc.identifier.scopus2-s2.0-84866751830
dc.identifier.urihttp://dx.doi.org/10.3182/20110828-6-IT-1002.02489
dc.identifier.urihttps://hdl.handle.net/20.500.14288/6673
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.languageEnglish
dc.publisherIFAC
dc.sourceIFAC Proceedings Volumes (IFAC-PapersOnline)
dc.subjectChemical and biological engineering
dc.titleProtein folding using coarse-grained optimal control and molecular dynamics
dc.typeConference proceeding
dspace.entity.typePublication
local.contributor.authorid0000-0002-3740-379X
local.contributor.authorid0000-0003-0983-4397
local.contributor.kuauthorArkun, Yaman
local.contributor.kuauthorGür, Mert
relation.isOrgUnitOfPublicationc747a256-6e0c-4969-b1bf-3b9f2f674289
relation.isOrgUnitOfPublication.latestForDiscoveryc747a256-6e0c-4969-b1bf-3b9f2f674289

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