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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.departmentGraduate School of Sciences and Engineering
dc.contributor.kuauthorArkun, Yaman
dc.contributor.kuauthorGür, Mert
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGRADUATE SCHOOL OF SCIENCES AND 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.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.quartileN/A
dc.identifier.scopus2-s2.0-84866751830
dc.identifier.urihttps://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.language.isoeng
dc.publisherIFAC
dc.relation.ispartofIFAC 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.kuauthorArkun, Yaman
local.contributor.kuauthorGür, Mert
local.publication.orgunit1College of Engineering
local.publication.orgunit1GRADUATE SCHOOL OF SCIENCES AND ENGINEERING
local.publication.orgunit1Research Center
local.publication.orgunit2Department of Chemical and Biological Engineering
local.publication.orgunit2CCBB (The Center for Computational Biology and Bioinformatics)
local.publication.orgunit2Graduate School of Sciences and Engineering
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