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CROSS VALIDATION TESTS OF TIME-AVERAGED MOLECULAR DYNAMICS REFINEMENTS FOR DETERMINATION OF PROTEIN STRUCTURES BY X-RAY CRYSTALLOGRAPHY

James B. Clarage and George N. Phillips Jr.
Keck Center for Computational Biology and Department of Biochemistry and Cell Biology
Rice University
Houston, TX 77251-1892

Address correspondence to James B. Clarage. Dept. of Biochemistry and Cell Biology, P.O. Box 1892, Rice University, Houston, TX 77251

Short title: Time-averaged Molecular Dynamics Refinements

Key words: free R-value, protein disorder, restrained molecular dynamics, X-ray crystallography

  • Abstract
  • Introduction
  • Methods
  • Results
  • Discussion
  • Acknowledgements
  • Figures