title: Wave function analysis of MHC-peptide interactions.
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.
authors.affiliation: Fundación Instituto de Inmunología, Kra 50 No. 26-00, Bogotá, Colombia. constanza_cardenas@fidic.org.co
authors.forename: Constanza
authors.initials: C
authors.lastname: Cárdenas
authors.forename: Mateo
authors.initials: M
authors.lastname: Obregón
authors.forename: Alejandro
authors.initials: A
authors.lastname: Balbín
authors.forename: José Luis
authors.initials: JL
authors.lastname: Villaveces
authors.forename: Manuel E
authors.initials: ME
authors.lastname: Patarroyo
mesh_terms: D000596:Amino Acids / Q000737:chemistry; D001665:Binding Sites; D003198:Computer Simulation; D006680:HLA Antigens / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry* / Q000378:metabolism*; D011789:Quantum Theory; D012984:Software
chemical_list: D000596:Amino Acids; D006680:HLA Antigens; D010455:Peptides