Protein structure refinement with a memetic algorithm

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UDC.coleccionInvestigación
UDC.departamentoCiencias da Computación e Tecnoloxías da Información
UDC.grupoInvInformation Retrieval Lab (IRlab)
UDC.institutoCentroCITIC - Centro de Investigación de Tecnoloxías da Información e da Comunicación
UDC.journalTitleNatural Computing
dc.contributor.authorFilgueiras Rilo, Juan Luis
dc.contributor.authorSantos Reyes, José
dc.date.accessioned2025-07-21T11:11:40Z
dc.date.available2025-07-21T11:11:40Z
dc.date.issued2025-06-16
dc.descriptionFinanciado para publicación en acceso aberto: CRUE-CSIC/Springer Nature
dc.description.abstract[Abstract]: A memetic approach to protein structure refinement was defined, combining Differential Evolution and the widely used Rosetta Relax refinement protocol. This refinement process can be considered as an optimization problem to optimize the positions of the amino acid atoms of the protein. The local optimization procedures of Rosetta Relax are integrated into the evolutionary algorithm. The results with different proteins show that the memetic algorithm better samples the energy landscape compared to Rosetta Relax, obtaining better energy-optimized refined conformations in the same runtime.
dc.description.sponsorshipThis study was funded by the Spanish Ministry of Science, Innovation and Universities (MICIU/AEI/10.13039/501,100,011,033, project PID2023–148531NB-I00), the European Union (FEDER Galicia 2021–27 operational program) and Xunta de Galicia, grants GPC ED431B 2022/33 and CITIC ED431G 2023/01.
dc.identifier.citationFilgueiras, J.L., Santos, J. Protein structure refinement with a memetic algorithm. Nat Comput (2025). https://doi.org/10.1007/s11047-025-10027-8
dc.identifier.doi10.1007/s11047-025-10027-8
dc.identifier.issn1572-9796
dc.identifier.urihttps://hdl.handle.net/2183/45534
dc.language.isoeng
dc.publisherSpringer
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023–148531NB-I00/ES/GENERACION DE EXPLICACIONES EN SISTEMAS INTELIGENTES HIBRIDOS PARA ASEGURAR LA FIABILIDAD
dc.relation.urihttps://doi.org/10.1007/s11047-025-10027-8
dc.rightsAttribution 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectProtein structure refinement
dc.subjectDifferential evolution
dc.subjectMemetic algorithm
dc.titleProtein structure refinement with a memetic algorithm
dc.typejournal article
dc.type.hasVersionVoR
dspace.entity.typePublication
relation.isAuthorOfPublicationf5e23200-9174-4def-9fde-e3ce6c3c26d5
relation.isAuthorOfPublication.latestForDiscoveryf5e23200-9174-4def-9fde-e3ce6c3c26d5

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