Free energies of binding of polychlorinated biphenyls to the estrogen receptor from a single simulation.

@article{Oostenbrink2004FreeEO,
  title={Free energies of binding of polychlorinated biphenyls to the estrogen receptor from a single simulation.},
  author={Chris Oostenbrink and Wilfred F van Gunsteren},
  journal={Proteins},
  year={2004},
  volume={54 2},
  pages={237-46}
}
Relative free energies of binding to the ligand-binding domain of the estrogen receptor have been calculated for a series of 17 hydroxylated polychlorinated biphenyls. Because traditional thermodynamic integration or perturbation approaches are hardly feasible for these numbers of compounds, the one-step perturbation approach is applied and is shown to… CONTINUE READING