Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models.

@article{Kuhn2000BindingOA,
  title={Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models.},
  author={B. Kuhn and P. Kollman},
  journal={Journal of medicinal chemistry},
  year={2000},
  volume={43 20},
  pages={
          3786-91
        }
}
We report calculations of free energies of binding, DeltaG(bind), between a diverse set of nine ligands and avidin as well as between a peptide and streptavidin using the recently developed MM/PBSA approach. This method makes use of a molecular dynamics simulation of the ligand-protein complex to generate a thermally averaged ensemble of conformations of the molecules that are involved in the complex formation. Based on this set of structures, a free energy of binding is calculated using… Expand
Contributions to the binding free energy of ligands to avidin and streptavidin
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