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

Ronald González, Carlos F. Suárez, Hugo J. Bohórquez, Manuel A. Patarroyo, Manuel E. Patarroyo

Resultado de la investigación: Contribución a RevistaArtículo

3 Citas (Scopus)

Resumen

© 2016 Elsevier B.V.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.
Idioma originalEnglish (US)
Páginas (desde-hasta)29-34
Número de páginas6
PublicaciónChemical Physics Letters
DOI
EstadoPublished - ene 16 2017

Huella dactilar

peptides
Peptides
evaluation
HLA-DR1 Antigen
HLA-DR2 Antigen
Quantum chemistry
vaccines
Binding energy
quantum chemistry
Vaccines
proposals
binding energy
Molecules
Water
costs
Costs
water
molecules
interactions

Citar esto

González, Ronald ; Suárez, Carlos F. ; Bohórquez, Hugo J. ; Patarroyo, Manuel A. ; Patarroyo, Manuel E. / Semi-empirical quantum evaluation of peptide – MHC class II binding. En: Chemical Physics Letters. 2017 ; pp. 29-34.
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Semi-empirical quantum evaluation of peptide – MHC class II binding. / González, Ronald; Suárez, Carlos F.; Bohórquez, Hugo J.; Patarroyo, Manuel A.; Patarroyo, Manuel E.

En: Chemical Physics Letters, 16.01.2017, p. 29-34.

Resultado de la investigación: Contribución a RevistaArtículo

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AU - Bohórquez, Hugo J.

AU - Patarroyo, Manuel A.

AU - Patarroyo, Manuel E.

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AB - © 2016 Elsevier B.V.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.

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