Quantitative computer simulations of biomolecules: A snapshot

  1. Wei Yang1,2,3,
  2. Hugh Nymeyer1,2,3,
  3. Huan-Xiang Zhou1,2,4,
  4. Bernd Berg1,4,
  5. Rafael Brüschweiler2,3,5,*

Article first published online: 20 AUG 2007

DOI: 10.1002/jcc.20819

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 29, Issue 4, pages 668–672, March 2008

Additional Information

How to Cite

Yang, W., Nymeyer, H., Zhou, H.-X., Berg, B. and Brüschweiler, R. (2008), Quantitative computer simulations of biomolecules: A snapshot. Journal of Computational Chemistry, 29: 668–672. doi: 10.1002/jcc.20819

Author Information

  1. 1

    School of Computational Science, Florida State University, Tallahassee, Florida 32306

  2. 2

    Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306

  3. 3

    Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306

  4. 4

    Department of Physics, Florida State University, Tallahassee, Florida 32306

  5. 5

    National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32306

*Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306

Publication History

  1. Issue published online: 28 JAN 2008
  2. Article first published online: 20 AUG 2007
  3. Manuscript Accepted: 19 JUL 2007
  4. Manuscript Revised: 17 JUL 2007
  5. Manuscript Received: 2 MAY 2007

Funded by

  • FSU School of Computational Science (SCS)
  • Institute of Molecular Biophysics (IMB)

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Keywords:

  • improved MD force fields;
  • enhanced sampling;
  • protein–protein interactions;
  • statistical convergence

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Abstract

A recent workshop titled “Quantitative Computational Biophysics” at Florida State University provided an overview of the state of the art in quantitative modeling of biomolecular systems. The presentations covered a wide range of interrelated topics, including the development and validation of force fields, the modeling of protein–protein interactions, the sampling of conformational space, and the assessment of equilibration and statistical errors. Substantial progress in all these areas was reported. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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