All-atom empirical potential for molecular modeling and dynamics studies of proteins.

@article{MacKerell1998AllatomEP,
  title={All-atom empirical potential for molecular modeling and dynamics studies of proteins.},
  author={Alexander D. MacKerell and Donald Bashford and Marco Antonio Bellott and Roland Dunbrack and Jeffrey D. Evanseck and Martin J. Field and Stefan Fischer and J. F. Gao and H. Guo and S N Ha and Diane Joseph-McCarthy and Louis Kuchnir and Krzysztof Kuczera and F T Lau and Carla Mattos and Stephen W. Michnick and Tung Son Ngo and Dzung T. Nguyen and B Prodhom and Wolfgang Reiher and Beno{\^i}t Roux and Michael Schlenkrich and J. C. Smith and Roland H. Stote and J E Straub and M. S. Watanabe and Joanna Wi{\'o}rkiewicz-Kuczera and Daxu Yin and Martin Karplus},
  journal={The journal of physical chemistry. B},
  year={1998},
  volume={102 18},
  pages={
          3586-616
        }
}
New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (bonding) and interaction (nonbonding) terms of the force field and among the solvent-solvent, solvent-solute, and solute-solute interactions. Optimization of the internal parameters used experimental gas-phase geometries, vibrational spectra, and torsional energy surfaces… Expand
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