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- Title
Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4).
- Authors
Frau, Juan; Ramis, Rafael; Glossman-Mitnik, Daniel
- 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.
- Subjects
SERUM albumin; LYSOZYMES; DENSITY functional theory; SOLVENTS; ELECTROPHILES
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, Vol 136, Issue 4, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-017-2070-6