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 usin...
- Autores:
-
González, Ronald
Suárez, Carlos F.
Bohórquez, Hugo J.
Patarroyo, Manuel-Alfonso
Patarroyo, Manuel-Elkin
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2017
- Institución:
- Universidad de Ciencias Aplicadas y Ambientales U.D.C.A
- Repositorio:
- Repositorio Institucional UDCA
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udca.edu.co:11158/2411
- Acceso en línea:
- https://www.scopus.com/search/form.uri?display=basic
- Palabra clave:
- Péptidos
Química cuántica
Moléculas
Peptides
Quantum chemistry
Molecules
Bins
Cubos de almacenamiento
- Rights
- closedAccess
- License
- Derechos Reservados - Universidad de Ciencias Aplicadas y Ambientales
| Summary: | 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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