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Calculation of protein tertiary structure

Authors
Journal
Journal of Molecular Biology
0022-2836
Publisher
Elsevier
Publication Date
Volume
106
Issue
4
Identifiers
DOI: 10.1016/0022-2836(76)90347-8
Disciplines
  • Biology
  • Computer Science
  • Mathematics

Abstract

Abstract We describe a method for calculating the tertiary structure of proteins given their amino acid sequence. The algorithm involves locally minimizing an energylike expression as a function of the Cartesian co-ordinates of the C β of all residues. Although the approximation to the true polypeptide geometry and conformational energies is extremely approximate, quite respectable results have been obtained for the small proteins rubredoxin and trypsin inhibitor, where the root mean square errors are as low as 4.0 Å and 4.7 Å, respectively.

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