Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case.

@article{AdasmeCarreo2014PerformanceOT,
  title={Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case.},
  author={Francisco Adasme-Carre{\~n}o and Camila Mu{\~n}oz-Guti{\'e}rrez and Julio Caballero and Jans H. Alzate-Morales},
  journal={Physical chemistry chemical physics : PCCP},
  year={2014},
  volume={16 27},
  pages={14047-58}
}
A conformational selection method, based on hydrogen bond (Hbond) network analysis, has been designed in order to rationalize the configurations sampled using molecular dynamics (MD), which are commonly used in the estimation of the relative binding free energy of ligands to macromolecules through the MM/GBSA or MM/PBSA method. This approach makes use of protein-ligand complexes obtained from X-ray crystallographic data, as well as from molecular docking calculations. The combination of several… CONTINUE READING