Abstract
Conformational energy calculations provide an understanding as to how interatomic interactions lead to the three-dimensional structures of polypeptides and proteins, and how these molecules interact with other molecules. Illustrative results of such calculations pertain to model systems (α-helices and β-sheets, and interactions between them), to various open-chain and cyclic peptides, to fibrous proteins, to globular proteins, and to enzyme-substrate complexes. In most cases, the validity of the computations is established by experimental tests of the predicted structures.
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This article was presented during the proceedings of the International Conference on Macromolecular Structure and Function, held at the National Defence Medical College, Tokorozawa, Japan, December 1985. This paper first appeared in the Israel Journal of Chemistry, Vol. 27, 1986.
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Scheraga, H.A. Conformational analysis of polypeptides and proteins for the study of protein folding, molecular recognition, and molecular design. J Protein Chem 6, 61–80 (1987). https://doi.org/10.1007/BF00248828
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DOI: https://doi.org/10.1007/BF00248828