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dc.contributor.authorRoeder, Konstantin
dc.contributor.authorWales, David
dc.date.accessioned2018-12-06T00:30:13Z
dc.date.available2018-12-06T00:30:13Z
dc.date.issued2018-11-01
dc.identifier.issn1948-7185
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/286342
dc.description.abstractThe study of energy landscapes has led to a good understanding of how and why proteins and nucleic acids adopt their native structure. Through evolution, sequences have adapted until they exhibit a strongly funneled energy landscape, stabilizing the native fold. Design of artificial biomolecules faces the challenge of creating similar stable, minimally frustrated, and functional sequences. Here we present a biminimization approach, mutational basin-hopping, in which we simultaneously use global optimization to optimize the energy and a target function describing a desired property of the system. This optimization of structure and sequence is a generalized basin-hopping method and produces an efficient design process, which can target properties such as binding affinity or solubility.
dc.format.mediumPrint-Electronic
dc.languageeng
dc.publisherAmerican Chemical Society (ACS)
dc.subjectOxytocin
dc.subjectVasopressins
dc.subjectNeurophysins
dc.subjectProteins
dc.subjectLigands
dc.subjectProtein Folding
dc.subjectMutation
dc.subjectAlgorithms
dc.subjectThermodynamics
dc.subjectModels, Chemical
dc.subjectModels, Molecular
dc.titleMutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules.
dc.typeArticle
prism.endingPage6173
prism.issueIdentifier21
prism.publicationDate2018
prism.publicationNameJ Phys Chem Lett
prism.startingPage6169
prism.volume9
dc.identifier.doi10.17863/CAM.33653
dcterms.dateAccepted2018-10-09
rioxxterms.versionofrecord10.1021/acs.jpclett.8b02839
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-11
dc.contributor.orcidRoeder, Konstantin [0000-0003-2021-9504]
dc.contributor.orcidWales, David [0000-0002-3555-6645]
dc.identifier.eissn1948-7185
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEPSRC (1652488)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/N035003/1)
cam.issuedOnline2018-10-09
rioxxterms.freetoread.startdate2019-10-09


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