Semi-empirical quantum evaluation of peptide – MHC class II binding

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. © 2016 Elsevier B.V.

• Fecha de publicación: 2017
• Institución: Universidad del Rosario
• Repositorio: Repositorio EdocUR - U. Rosario
• Idioma: eng
• OAI Identifier: oai:repository.urosario.edu.co:10336/23651
• Acceso en línea: https://doi.org/10.1016/j.cplett.2016.12.015; https://repository.urosario.edu.co/handle/10336/23651
• Palabra clave: Bins; Molecules; Peptides; Quantum chemistry; Binding interaction; Experimental values; FMO-DFTB; HLA-DR; Major histocompatibility complex; Quantum chemistry methods; Receptor-ligand interactions; Vaccine development; Binding energy; FMO-DFTB; HLA-DR; PM7; Receptor-ligand interactions
• License: Abierto (Texto Completo)