title: Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structures.
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.
authors.affiliation: Center for Applied Molecular Engineering, University of Salzburg, Austria.
authors.forename: M J
authors.initials: MJ
authors.lastname: Sippl
mesh_terms: D000595:Amino Acid Sequence; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D016208:Databases, Factual; D008433:Mathematics; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017510:Protein Folding; D017434:Protein Structure, Tertiary; D016415:Sequence Alignment; D012997:Solvents
chemical_list: D012997:Solvents