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Journal of Computer-Aided Molecular Design

, Volume 7, Issue 4, pp 473–501 | Cite as

Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structures

  • Manfred J. Sippl
Research Papers

Summary

The data base of known protein structures contains a tremendous amount of information on protein-solvent systems. Boltzmann's principle enables the extraction of this information in the form of potentials of mean force. The resulting force field constitutes an energetic model for protein-solvent systems. We outline the basic physical principles of this approach to protein folding and summarize several techniques which are useful in the development of knowledge-based force fields. Among the applications presented are the validation of experimentally determined protein structures, data base searches which aim at the identification of native-like sequence structure pairs, sequence structure alignments and the calculation of protein conformations from amino acid sequences.

Key words

Protein folding Protein modelling Knowledge-based prediction Molecular force field Statistical mechanics 

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Copyright information

© ESCOM Science Publishers B.V. 1993

Authors and Affiliations

  • Manfred J. Sippl
    • 1
  1. 1.Center for Applied Molecular Engineering, Institute for Chemistry and BiochemistryUniversity of SalzburgSalzburgAustria

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