Semi-empirical quantum evaluation of peptide – MHC class II binding
2016; Elsevier BV; Volume: 668; Linguagem: Inglês
10.1016/j.cplett.2016.12.015
ISSN1873-4448
AutoresRonald González, Carlos F. Suárez, Hugo J. Bohórquez, Manuel A. Patarroyo, Manuel E. Patarroyo,
Tópico(s)Monoclonal and Polyclonal Antibodies Research
ResumoPeptide 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.
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