QM methods in structure based design: utility in probing protein-ligand interactions.

@article{Gleeson2010QMMI,
  title={QM methods in structure based design: utility in probing protein-ligand interactions.},
  author={Matthew Paul Gleeson and Supa Hannongbua and Duangkamol Gleeson},
  journal={Journal of molecular graphics & modelling},
  year={2010},
  volume={29 4},
  pages={507-17}
}
Small changes in ligand structure can lead to large unexpected changes in activity yet it is often not possible to rationalize these effects using empirical modeling techniques, suggesting more effective methods are required. In this study we investigate the use of high level QM methods to study the interactions found within protein-ligand complexes as… CONTINUE READING