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oai:repisalud.isciii.es:20.500.12105/204142024-11-28T23:33:45Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967
Repisalud author Sastre, Sebastian author Frau, Juan author Glossman-Mitnik, Daniel 2024-07-11T09:07:41Z 2024-07-11T09:07:41Z 2017-03 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. 10.3390/molecules22030458 1420-3049 Molecules http://hdl.handle.net/20.500.13003/9916 28335381 L616304489 2-s2.0-85015754772 http://hdl.handle.net/20.500.12105/20414 398743500118 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. eng Diabetes Alzheimer Peptides MEDT Conceptual DFT Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors research article