Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†

@article{and2001EvaluationAR,
  title={Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†},
  author={George A. Kaminski and and R. Friesner and Julian Tirado-Rives and and W. L. Jorgensen},
  journal={Journal of Physical Chemistry B},
  year={2001},
  volume={105},
  pages={6474-6487}
}
We present results of improving the OPLS-AA force field for peptides by means of refitting the key Fourier torsional coefficients. The fitting technique combines using accurate ab initio data as the target, choosing an efficient fitting subspace of the whole potential-energy surface, and determining weights for each of the fitting points based on magnitudes of the potential-energy gradient. The average energy RMS deviation from the LMP2/cc-pVTZ(-f)//HF/6-31G** data is reduced by ca. 40% from 0… Expand
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References

SHOWING 1-8 OF 8 REFERENCES
Improving the OPLS-AA Force Field
  • Chem. Soc. J. Phys. Chem. B
  • 1997
4827 and others. (5) See for example (a) Essex
  • Chem. Soc. J. Phys. Chem. B J. Med. Chem. Bioorg. Med. Chem. J. Comput. Chem. J. Chem. Phys. J. Am. Chem. Soc. J. Chem. Phys
  • 1994
J. Chem. Phys
  • J. Chem. Phys
  • 1991
Chem. Soc. J. Comput. Chem. J. Am. Chem. Soc. J. A. J. Am. Chem. Soc. Biophys. J. (c) Sham, Y. Y.; Chu, Z. T.; Warshel, A. J. Phys. Chem. B
  • Chem. Soc. J. Comput. Chem. J. Am. Chem. Soc. J. A. J. Am. Chem. Soc. Biophys. J. (c) Sham, Y. Y.; Chu, Z. T.; Warshel, A. J. Phys. Chem. B
  • 1990
J. Phys. Chem. B J. Am. Chem. Soc. J. Phys. Chem
  • J. Phys. Chem. B J. Am. Chem. Soc. J. Phys. Chem
  • 1990
J. Am. Chem. Soc
  • J. Am. Chem. Soc
  • 1984
J. Chem. Phys
  • J. Chem. Phys
  • 1481
and Notes (1) See for example
  • and Notes (1) See for example