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Article
Free energies for coarse-grained proteins by integrating multibody statistical contact potentials with entropies from elastic network models
Journal of Structural and Functional Genomics
  • Michael T. Zimmermann, Iowa State University
  • Sumudu P. Leelananda, Iowa State University
  • Pawel Gniewek, University of Warsaw
  • Yaping Feng, Iowa State University
  • Robert L. Jernigan, Iowa State University
  • Andrzej Kloczkowski, The Research Institute at Nationwide Children's Hospital
Document Type
Article
Publication Version
Accepted Manuscript
Publication Date
7-1-2011
DOI
10.1007/s10969-011-9113-3
Abstract

We propose a novel method of calculation of free energy for coarse grained models of proteins by combining our newly developed multibody potentials with entropies computed from elastic network models of proteins. Multi-body potentials have been of much interest recently because they take into account three dimensional interactions related to residue packing and capture the cooperativity of these interactions in protein structures. Combining four-body non-sequential, four-body sequential and pairwise short range potentials with optimized weights for each term, our coarse-grained potential improved recognition of native structure among misfolded decoys, outperforming all other contact potentials for CASP8 decoy sets and performance comparable to the fully atomic empirical DFIRE potentials. By combing statistical contact potentials with entropies from elastic network models of the same structures we can compute free energy changes and improve coarse-grained modeling of protein structure and dynamics. The consideration of protein flexibility and dynamics should improve protein structure prediction and refinement of computational models. This work is the first to combine coarse-grained multibody potentials with an entropic model that takes into account contributions of the entire structure, investigating native-like decoy selection.

Comments

This is a manuscript of an article published as Zimmermann, Michael T., Sumudu P. Leelananda, Pawel Gniewek, Yaping Feng, Robert L. Jernigan, and Andrzej Kloczkowski. "Free energies for coarse-grained proteins by integrating multibody statistical contact potentials with entropies from elastic network models." Journal of structural and functional genomics 12, no. 2 (2011): 137-147. The final publication is available at Springer via http://dx.doi.org10.1007/s10969-011-9113-3. Posted with permission.

Copyright Owner
Springer Science+Business Media B.V.
Language
en
File Format
application/pdf
Citation Information
Michael T. Zimmermann, Sumudu P. Leelananda, Pawel Gniewek, Yaping Feng, et al.. "Free energies for coarse-grained proteins by integrating multibody statistical contact potentials with entropies from elastic network models" Journal of Structural and Functional Genomics Vol. 12 Iss. 2 (2011) p. 137 - 147
Available at: http://works.bepress.com/robert-jernigan/49/