Alchemical prediction of hydration free energies for SAMPL

@article{Mobley2012AlchemicalPO,
  title={Alchemical prediction of hydration free energies for SAMPL},
  author={David L. Mobley and Shaui Liu and David S. Cerutti and William C. Swope and Julia E. Rice},
  journal={Journal of computer-aided molecular design},
  year={2012},
  volume={26 5},
  pages={551-62}
}
Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands challenge. Our calculations are largely based… CONTINUE READING

Citations

Publications citing this paper.
Showing 1-10 of 19 extracted citations

References

Publications referenced by this paper.
Showing 1-10 of 44 references

OEAntechamber: Assign and generate AMBER atom types and structural parameters. SimTk.org – OEAntechamber: Assign and generate AMBER atom types and structural parameters

  • R. Dixon
  • SimTk.orgSimTk.org
  • 2011

Overview of Experimental Data for Hydration

  • Guthrie, JP
  • SAMPL
  • 2011

Overview of SAMPL Hydration Challenge

  • M. Geballe
  • SAMPL
  • 2011

Personal communication. Discussion of computed hydration free energies via Skype and e-mail

  • C. Kehoe
  • 2011

Testing the SEA-water model of solvation free energies in the SAMPL 3 community blind test

  • CW Kehoe, CJ Fennell, KA. Dill
  • Journal of Computer-Aided Molecular Design
  • 2011

Similar Papers

Loading similar papers…