Theoretical Chemistry Accounts

, Volume 103, Issue 1, pp 77–80 | Cite as

Using simplified protein representation as a reference potential for all-atom calculations of folding free energy

  • Z. Z. Fan
  • J.-K. Hwang
  • A. Warshel

Abstract.

An effective approach for evaluating folding free-energy surfaces of explicit all-atom models is developed and examined. This approach is based on using the potential of a simplified protein model as a reference potential for calculating the free energy of the corresponding explicit model. Preliminary results are presented for the folding free energy of a 12-residue helix. The potential of the method for studies of protein-folding processes is discussed, emphasizing the ability to determine the difference between the results of simplified and explicit models. This can help in establishing the validity of simplified folding models.

Key words: Protein folding Simplified models 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1999

Authors and Affiliations

  • Z. Z. Fan
    • 1
  • J.-K. Hwang
    • 1
  • A. Warshel
    • 2
  1. 1. Department of Life Sciences, National Tsing Hua University, Hsin Chu, TaiwanTW
  2. 2. Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USAUS

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