|Title:||Semi-empirical quantum evaluation of peptide – MHC class II binding|
Suárez, Carlos F.
Bohórquez, Hugo J.
Patarroyo, Manuel A.
Patarroyo, Manuel E.
|Citation:||Ronald González, Carlos F. Suárez, Hugo J. Bohórquez, Manuel A. Patarroyo, Manuel E. Patarroyo, Semi-empirical quantum evaluation of peptide – MHC class II binding, Chemical Physics Letters, Volume 668, 2017, Pages 29-34, ISSN 0009-2614, https://doi.org/10.1016/j.cplett.2016.12.015|
|Series/Report no.:||Chemical Physics Letters;Vol. 668, Ene. 16 2017 páginas 29-34|
|Abstract:||Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions.|
|Appears in Collections:||CCB. Artículos indexados en Scopus|
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