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dc.contributor.author | Sastre, Sebastian | |
dc.contributor.author | Frau, Juan | |
dc.contributor.author | Glossman-Mitnik, Daniel | |
dc.date.accessioned | 2024-07-11T09:07:41Z | |
dc.date.available | 2024-07-11T09:07:41Z | |
dc.date.issued | 2017-03 | |
dc.identifier.citation | Sastre S, Frau J, Glossman-Mitnik D. Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors. Molecules. 2017 Mar;22(3):458. | en |
dc.identifier.issn | 1420-3049 | |
dc.identifier.other | http://hdl.handle.net/20.500.13003/9916 | |
dc.identifier.uri | http://hdl.handle.net/20.500.12105/20414 | |
dc.description.abstract | Six density functionals (M11, M11L, MN12L, MN12SX, N12, and N12SX) in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of several peptides with the general formula Ac-Lys-(Ala)(n)-Lys-NH2, with n = 0 to 5. The chemical reactivity descriptors for these systems have been calculated through Conceptual density functional theory (DFT). The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the condensed dual descriptor Delta f (r), and the electrophilic Parr functions. The results allowed the prediction of the protonation sites of the peptides and rendered a qualitative explanation of the difference in pK(a) of the two Lys groups. | en |
dc.description.sponsorship | This work has been partially supported by CIMAV, SC and Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico) through Grant 219566/2014 for Basic Science Research and Grant 265217/2016 for a Foreign Sabbatical Leave. Daniel Glossman-Mitnik conducted this work while a Sabbatical Fellow at the University of the Balearic Islands from which support is gratefully acknowledged. This work was cofunded by the Ministerio de Economia y Competitividad (MINECO) and the European Fund for Regional Development (FEDER) (CTQ2014-55835-R). | es_ES |
dc.language.iso | eng | en |
dc.publisher | Multidisciplinary Digital Publishing Institute (MDPI) | en |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | * |
dc.subject | Diabetes | |
dc.subject | Alzheimer | |
dc.subject | Peptides | |
dc.subject | MEDT | |
dc.subject | Conceptual DFT | |
dc.subject.mesh | Peptides | * |
dc.subject.mesh | Protons | * |
dc.subject.mesh | Molecular Structure | * |
dc.subject.mesh | Computational Biology | * |
dc.subject.mesh | Hydrogen Bonding | * |
dc.subject.mesh | Protein Conformation | * |
dc.title | Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors | en |
dc.type | research article | en |
dc.rights.license | Attribution 4.0 International | * |
dc.identifier.pubmedID | 28335381 | es_ES |
dc.format.volume | 22 | es_ES |
dc.format.number | 3 | es_ES |
dc.format.page | 458 | es_ES |
dc.identifier.doi | 10.3390/molecules22030458 | |
dc.relation.publisherversion | https://dx.doi.org/10.3390/molecules22030458 | en |
dc.identifier.journal | Molecules | es_ES |
dc.rights.accessRights | open access | en |
dc.subject.decs | Péptidos | * |
dc.subject.decs | Protones | * |
dc.subject.decs | Conformación Proteica | * |
dc.subject.decs | Biología Computacional | * |
dc.subject.decs | Enlace de Hidrógeno | * |
dc.subject.decs | Estructura Molecular | * |
dc.identifier.scopus | 2-s2.0-85015754772 | |
dc.identifier.wos | 398743500118 | |
dc.identifier.pui | L616304489 |
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