Statistical mechanics-based method to extract atomic distance-dependent potentials from protein structures.

@article{Huang2011StatisticalMM,
  title={Statistical mechanics-based method to extract atomic distance-dependent potentials from protein structures.},
  author={Sheng-You Huang and Xiaoqin Zou},
  journal={Proteins},
  year={2011},
  volume={79 9},
  pages={2648-61}
}
In this study, we have developed a statistical mechanics-based iterative method to extract statistical atomic interaction potentials from known, nonredundant protein structures. Our method circumvents the long-standing reference state problem in deriving traditional knowledge-based scoring functions, by using rapid iterations through a physical, global convergence function. The rapid convergence of this physics-based method, unlike other parameter optimization methods, warrants the feasibility… CONTINUE READING

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