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Proc Natl Acad Sci U S A. Oct 1975; 72(10): 3802–3806.
PMCID: PMC433083

Model of protein folding: inclusion of short-, medium-, and long-range interactions.

Abstract

A hypothesis for protein folding is proposed, in which the native structure is formed by a three-step mechanism: (A) formation of ordered backbone structures by short-range interactions, (B) formation of small contact regions by medium-range interactions, and (C) association of the small contact regions into the native structure by long-range interactions. Empirical interaction parameters (free energy of formation of a contact) between amino-acid residues were evaluated from the frequency of contacts in the x-ray structures of native proteins. On the basis of this mechanism, a Monte Carlo simulation of protein folding (with an accompanying decrease in the total contact free energy) was carried out for bovine pancreatic trypsin inhibitor. The predicted three-dimensional structure is in fairly good agreement with the experimental one.

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  • Burgess AW, Scheraga HA. Assessment of some problems associated with prediction of the three-dimensional structure of a protein from its amino-acid sequence. Proc Natl Acad Sci U S A. 1975 Apr;72(4):1221–1225. [PMC free article] [PubMed]

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