Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 136, Issue 4, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-017-2070-6
Keywords
Computational chemistry; DFT; ONIOM; Helical peptides; Human serum albumin (HSA); Lysozyme helix 4 (LH4)
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Funding
- CIMAV
- SC
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico) [219566/2014, 265217/2016]
- Ministerio de Economia y Competitividad (MINECO)
- European Fund for Regional Development (FEDER) [CTQ2014-55835-R]
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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 (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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