Wave function analysis of MHC-peptide interactions.
J Mol Graph Model
; 25(5): 605-15, 2007 Jan.
Article
em En
| MEDLINE
| ID: mdl-16793298
ABSTRACT
We have carried out an analysis of the wave function data for three MHC-peptide complexes HLA-DRbeta1*0101-HA, HLA-DRbeta1*0401-HA and HLA-DRbeta1*0401-Col. We used quantum chemistry computer programs to generate wave function coefficients for these complexes, from which we obtained both molecular and atomic orbital data for both pocket and peptide amino acids within each pocket region. From these discriminated data, interaction molecular orbitals (IMOs) were identified as those with large and similar atomic orbital coefficient contributions from both pocket and peptide amino acids. The present results correlate well with our previous research where only electrostatic moments were used to explore molecular component interactions. Furthermore, we show a quantum chemical methodology to produce more fine-grained results concerning amino acid behavior in the MHC-peptide interaction.
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Base de dados:
MEDLINE
Assunto principal:
Peptídeos
/
Antígenos HLA
Idioma:
En
Ano de publicação:
2007
Tipo de documento:
Article