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Communication: Accurate determination of side-chain torsion angle χ1 in proteins: Phenylalanine residues

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dc.contributor.authorSuardíaz Delrío, Reynier
dc.contributor.authorCrespo-Otero, Rachel
dc.contributor.authorPérez, Christine
dc.contributor.authorSan Fabián, Jesús
dc.contributor.authorGarcía de la Vega, José Manuel
dc.date.accessioned2024-01-11T11:36:06Z
dc.date.available2024-01-11T11:36:06Z
dc.date.issued2011
dc.description.abstractQuantitative side-chain torsion angle χ1 determinations of phenylalanine residues in Desulfovibrio vulgaris flavodoxin are carried out using exclusively the correlation between the experimental vicinal coupling constants and theoretically determined Karplus equations. Karplus coefficients for nine vicinal coupling related with the torsion angle χ1 were calculated using the B3LYP functional and basis sets of different size. Optimized χ1 angles are in outstanding agreement with those previously reported by employing x ray and NMR measurements
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.sponsorshipAgencia Española de Cooperación Internacional para el Desarrollo
dc.description.sponsorshipComunidad de Madrid
dc.description.statuspub
dc.identifier.citationR. Suardíaz, R. Crespo-Otero, C. Pérez, J. San Fabián, J. M. García de la Vega; Communication: Accurate determination of side-chain torsion angle χ1 in proteins: Phenylalanine residues. J. Chem. Phys. 14 February 2011; 134 (6): 061101. https://doi.org/10.1063/1.3553204
dc.identifier.doi10.1063/1.3553204
dc.identifier.essn1089-7690
dc.identifier.issn0021-9606
dc.identifier.officialurlhttps://doi.org/10.1063/1.3553204
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92505
dc.issue.number134
dc.journal.titleThe Journal of Chemical Physics
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.projectIDinfo:eu-repo/grantAgreement/MEC//CTQ2007-66547/ES/DESARROLLO Y EVALUACION DE ELECTROCATALIZADORES PARA USO COMO CATODOS EN CELDAS DE COMBUSTIBLE TIPO PEM/
dc.relation.projectIDinfo:eu-repo/grantAgreement/MICINN//CTQ2010-19232/ES/ESTRUCTURA ELECTRONICA MOLECULAR: METODOLOGIA Y APLICACIONES/
dc.relation.projectIDinfo:eu-repo/grantAgreement/CAM//S2009%2FENE-1743/ES/Producción de combustibles limpios para transporte a partir de residuos agro%2Fforestales y oleaginosos/
dc.relation.projectIDD/023653/09
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordBond angle
dc.subject.keywordCorrelation-consistent basis sets
dc.subject.keywordBecke
dc.subject.keywordThree-parameter
dc.subject.keywordLee-Yang-Parr
dc.subject.keywordX-rays
dc.subject.keywordFourier analysis
dc.subject.keywordHyperfine structure
dc.subject.keywordCoupling constants
dc.subject.keywordNuclear magnetic resonance
dc.subject.keywordAmino acid
dc.subject.keywordProteins
dc.subject.ucmCiencias
dc.subject.unesco23 Química
dc.titleCommunication: Accurate determination of side-chain torsion angle χ1 in proteins: Phenylalanine residues
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number134
dspace.entity.typePublication
relation.isAuthorOfPublication8b0c8e63-584d-4205-a5aa-81107b9bd474
relation.isAuthorOfPublication.latestForDiscovery8b0c8e63-584d-4205-a5aa-81107b9bd474

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