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Semi-empirical quantum evaluation of peptide – MHC class II binding

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dc.creatorGonzález, Ronaldspa
dc.creatorSuárez C.F.spa
dc.creatorBohórquez H.J.spa
dc.creatorPatarroyo M.A.spa
dc.creatorPatarroyo M.E.spa
dc.date.accessioned2020-05-26T00:04:02Z
dc.date.available2020-05-26T00:04:02Z
dc.date.created2017spa
dc.description.abstractPeptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions. © 2016 Elsevier B.V.eng
dc.format.mimetypeapplication/pdf
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2016.12.015
dc.identifier.issn92614
dc.identifier.urihttps://repository.urosario.edu.co/handle/10336/23651
dc.language.isoengspa
dc.publisherElsevier B.V.spa
dc.relation.citationEndPage34
dc.relation.citationStartPage29
dc.relation.citationTitleChemical Physics Letters
dc.relation.citationVolumeVol. 668
dc.relation.ispartofChemical Physics Letters, ISSN:92614, Vol.668,(2017); pp. 29-34spa
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85006391494&doi=10.1016%2fj.cplett.2016.12.015&partnerID=40&md5=24f998f0a0316ad209b9cd5b65055288spa
dc.rights.accesRightsinfo:eu-repo/semantics/openAccess
dc.rights.accesoAbierto (Texto Completo)spa
dc.source.instnameinstname:Universidad del Rosariospa
dc.source.reponamereponame:Repositorio Institucional EdocURspa
dc.subject.keywordBinsspa
dc.subject.keywordMoleculesspa
dc.subject.keywordPeptidesspa
dc.subject.keywordQuantum chemistryspa
dc.subject.keywordBinding interactionspa
dc.subject.keywordExperimental valuesspa
dc.subject.keywordFMO-DFTBspa
dc.subject.keywordHLA-DRspa
dc.subject.keywordMajor histocompatibility complexspa
dc.subject.keywordQuantum chemistry methodsspa
dc.subject.keywordReceptor-ligand interactionsspa
dc.subject.keywordVaccine developmentspa
dc.subject.keywordBinding energyspa
dc.subject.keywordFMO-DFTBspa
dc.subject.keywordHLA-DRspa
dc.subject.keywordPM7spa
dc.subject.keywordReceptor-ligand interactionsspa
dc.titleSemi-empirical quantum evaluation of peptide – MHC class II bindingspa
dc.typearticleeng
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersion
dc.type.spaArtículospa
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