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Molecular simulations in structure prediction

Part 4. Bioinformatics

4.6. Methods for Structure Analysis and Prediction

Short Specialist Review

  1. Franca Fraternali1,
  2. Jens Kleinjung2

Published Online: 15 APR 2005

DOI: 10.1002/047001153X.g406314

Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics

Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics

How to Cite

Fraternali, F. and Kleinjung, J. 2005. Molecular simulations in structure prediction. Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics. 4:4.6:74.

Author Information

  1. 1

    National Institute for Medical Research, London, UK

  2. 2

    Vrije Universiteit, Amsterdam, The Netherlands

Publication History

  1. Published Online: 15 APR 2005

Abstract

Structure prediction projects fill the gap between the number of known sequences and experimentally determined structures. While providing valuable medium resolution models, refinement by molecular simulations could improve structures to high resolution.

Keywords:

  • structure prediction;
  • molecular simulations;
  • force field;
  • conformational sampling;
  • scoring function;
  • threading;
  • protein folding;
  • refinement;
  • molecular dynamics