A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations

@article{Duan2003APF,
  title={A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations},
  author={Yong Duan and Chun Wu and Shibasish Chowdhury and Mathew C. Lee and Guoming Xiong and Wei Zhang and Rong Yang and Piotr Cieplak and Ray Luo and Tai-Sung Lee and James W. Caldwell and Junmei Wang and Peter A. Kollman},
  journal={Journal of Computational Chemistry},
  year={2003},
  volume={24}
}
  • Y. Duan, Chun Wu, +10 authors P. Kollman
  • Published 2003
  • Physics, Medicine, Computer Science
  • Journal of Computational Chemistry
Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third‐generation point‐charge all‐atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc‐pVTZ//HF/6‐31G** quantum mechanical methods. The main‐chain torsion parameters were obtained by fitting to the energy profiles… Expand
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