Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.

@article{Muddana2012CalculationOH,
  title={Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.},
  author={Hari S. Muddana and Michael K. Gilson},
  journal={Journal of chemical theory and computation},
  year={2012},
  volume={8 6},
  pages={2023-2033}
}
The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy function… CONTINUE READING
Recent Discussions
This paper has been referenced on Twitter 1 time over the past 90 days. VIEW TWEETS

From This Paper

Topics from this paper.

Citations

Publications citing this paper.
Showing 1-10 of 15 extracted citations

Similar Papers

Loading similar papers…