QM/MM study of epitope peptides binding to HLA-A*0201: the roles of anchor residues and water.

@article{Li2009QMMMSO,
  title={QM/MM study of epitope peptides binding to HLA-A*0201: the roles of anchor residues and water.},
  author={Yuanchao Li and Yadong Yang and Ping He and Qingwu Yang},
  journal={Chemical biology & drug design},
  year={2009},
  volume={74 6},
  pages={
          611-8
        }
}
A hybrid quantum mechanics/molecular mechanics scheme is described to explore the structural basis and energetic behavior of short peptide segments binding to HLA-A*0201. This method was used to analyze 50 structurally diverse non-americ peptides and results showed that the quantum mechanics/molecular mechanics-derived interaction energy, in conjugation with empirical desolvation free energy, linearly correlate well with the experimentally determined affinity. Further systematic investigations… CONTINUE READING