• Corpus ID: 14638960

Utility of potential energy span as an approximate free energy proxy

@article{Wang2016UtilityOP,
  title={Utility of potential energy span as an approximate free energy proxy},
  author={Kai Wang and Lan-ru Liu and Pu Tian},
  journal={arXiv: Biomolecules},
  year={2016}
}
Free energy calculation is critical in predictive tasks such as protein folding, docking and design. However, rigorous calculation of free energy change is prohibitively expensive in these practical applications. The minimum potential energy is therefore widely utilized to approximate free energy. In this study, based on analysis of extensive molecular dynamics (MD) simulation trajectories of a few native globular proteins, we found that change of minimum and corresponding maximum potential… 

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References

SHOWING 1-10 OF 11 REFERENCES

Journal of Chemical Physics

  • Physics
    Nature
The first number of the new American Journal of Chemical Physics, which is published by the American Institute of Physics and has an editorial board comprising the leading American chemists and

α/β Proteins

Proceedings of the National Academy of Sciences of the United States of America. Annual subject and author indexes.

This dissertation aims to provide a history of web exceptionalism from 1989 to 2002, a period chosen in order to explore its roots as well as specific cases up to and including the year in which descriptions of “Web 2.0” began to circulate.

Li, W. Meng, and P. Tian, CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 31

  • Li, W. Meng, and P. Tian, CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 31
  • 2015

Annual review of bio- physics 42

  • ISSN 1932-6203
  • 2013

CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

  • 2015

Journal of Computational Chemistry

  • Journal of Computational Chemistry
  • 2009

Journal of Computational Chemistry

  • Journal of Computational Chemistry
  • 2005

ISSN 00219606

  • ISSN 00219606
  • 1954