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PMID: 8229096 Published · ppublish English Journal Article Research Support, Non-U.S. Gov't Review

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

Journal of computer-aided molecular design ·Vol. 7 ·No. 4 ·1993-08-00 ·Pages 473-501

Sippl MJ

Abstract

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.

MeSH Terms
Amino Acid Sequence Chemical Phenomena Chemistry, Physical Databases, Factual Mathematics Models, Molecular Molecular Sequence Data Protein Folding Protein Structure, Tertiary Sequence Alignment Solvents
Chemicals
Solvents
Authors & Affiliations
1 authors, click to expand affiliations / ORCID
Sippl M J
Center for Applied Molecular Engineering, University of Salzburg, Austria.
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35 references, click to expand
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Article Info
Journal
Journal of computer-aided molecular design
Abbr.
J Comput Aided Mol Des
ISSN
0920-654X
DOI
10.1007/BF02337562
Published
1993-08-00
Pages
473-501
Language
English
Region
Netherlands
NLM ID
8710425
Subset
IM
External Links
PubMed source DOI: 10.1007/BF02337562 View journal details
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