Abstract
The preferred glycation sites of model helical peptides derived from human serum albumin and lysozyme helix 4 have been established by resorting to the calculation of some conceptual DFT descriptors like the Fukui function indexes, the condensed dual descriptor \(\Delta {f}({\mathbf {r}})\) and the electrophilic and nucleophilic Parr functions. The results were obtained within the framework of QM:MM calculations performed through the ONIOM method in the presence of water as a solvent. For the sake of comparison, additional calculations were done on a model \(\beta \)-hairpin peptide (TIMP2). The pKa’s of the different lysine residues can be qualitatively predicted on the light of the obtained values for the conceptual DFT descriptors.
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Acknowledgements
This work has been partially supported by CIMAV, SC and Consejo Nacional de Ciencia y Tecnología (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 Economía y Competitividad (MINECO) and the European Fund for Regional Development (FEDER) (CTQ2014-55835-R).
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Published as part of the special collection of articles derived from the 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016).
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Frau, J., Ramis, R. & Glossman-Mitnik, D. Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4). Theor Chem Acc 136, 39 (2017). https://doi.org/10.1007/s00214-017-2070-6
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DOI: https://doi.org/10.1007/s00214-017-2070-6