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Some approaches to the multiple‐minima problem in the calculation of polypeptide and protein structures
Author(s) -
Scheraga Harold A.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420526
Subject(s) - maxima and minima , amino acid residue , polypeptide chain , surface (topology) , potential energy surface , statistical physics , chain (unit) , computational chemistry , energy (signal processing) , diffusion , chemistry , biological system , physics , mathematics , amino acid , thermodynamics , peptide sequence , mathematical analysis , geometry , biology , molecule , biochemistry , quantum mechanics , gene
Various methods are used to surmount the multiple‐minima problem that is encountered in the multidimensional conformational energy surface of a polypeptide. A summary is given here of two of these methods: (i) The build‐up procedure that is modified to include statistical data on the positional frequencies of occurrence of amino acid residues along the chain, and (ii) the diffusion equation method that smoothes out the potential surface, leaving only the potential well containing the global minimum.