OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

@article{Harder2016OPLS3AF,
  title={OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.},
  author={Edward D Harder and W. Damm and J. Maple and Chuanjie Wu and Mark Reboul and J. Xiang and Lingle Wang and Dmitry Lupyan and M. Dahlgren and Jennifer L. Knight and Joseph W. Kaus and D. Cerutti and Goran Krilov and W. L. Jorgensen and Robert Abel and R. Friesner},
  journal={Journal of chemical theory and computation},
  year={2016},
  volume={12 1},
  pages={
          281-96
        }
}
The parametrization and validation of the OPLS3 force field for small molecules and proteins are reported. Enhancements with respect to the previous version (OPLS2.1) include the addition of off-atom charge sites to represent halogen bonding and aryl nitrogen lone pairs as well as a complete refit of peptide dihedral parameters to better model the native structure of proteins. To adequately cover medicinal chemical space, OPLS3 employs over an order of magnitude more reference data and… Expand
Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets.
Relative Binding Free Energy Calculations Applied to Protein Homology Models
Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.
Force Fields for Small Molecules.
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 73 REFERENCES
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.
...
1
2
3
4
5
...