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A conceptual DFT study of the molecular properties of glycating carbonyl compounds

Identificadores del recurso

Frau J, Glossman-Mitnik D. A conceptual DFT study of the molecular properties of glycating carbonyl compounds. Chem Cent J. 2017 Jan 23;11:8.

1752-153X

http://hdl.handle.net/20.500.13003/9982

10.1186/s13065-017-0239-7

28123450

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Origin

(Docusalut. Repositorio institucional del sistema sanitario público de las Islas Baleares)

File

Title:: A conceptual DFT study of the molecular properties of glycating carbonyl compounds
Tema:: Computational chemistry; Molecular modeling; Glycating carbonyl compounds; Maillard reaction; Conceptual DFT; Chemical reactivity theory
Description:: Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties. In particular, the chemical reactivity descriptors that arise from conceptual density functional theory and chemical reactivity theory have been calculated through a Delta SCF protocol. The validity of the KID (Koopmans' in DFT) procedure has been checked by comparing the reactivity descriptors obtained from the values of the HOMO and LUMO with those calculated through vertical energy values. The reactivity sites have been determined by means of the calculation of the Fukui function indices, the condensed dual descriptor Delta f (r) and the electrophilic and nucleophilic Parr functions. The glycating power of the studied compounds have been compared with the same property for simple carbohydrates.; 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. DGM 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).
Idioma:: English
Relation:: https://dx.doi.org/10.1186/s13065-017-0239-7
Autor/Productor:: Frau, Juan; Glossman-Mitnik, Daniel
Publisher:: Biomed Central Ltd
Rights:: Attribution 4.0 International; http://creativecommons.org/licenses/by/4.0/; open access
Date:: 2021-08-24T15:28:46Z; 2017-01-23
Tipo de recurso:: research article

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