Harold A. Scheraga
Cornell University
1160 Papers
25.6K Citations
Harold A. Scheraga is an academic researcher from Cornell University. The author has contributed to research in topics: Protein structure & Protein folding. The author has an hindex of 120, co-authored 1152 publications. Previous affiliations of Harold A. Scheraga include University of Gdańsk & National University of San Luis.
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Papers
CONFORMATIONAL ENERGY CALCULATIONS OF ENZYME‐SUBSTRATE INTERACTIONS. II. Computation of the Binding Energy for Substrates in the Active Site of α‐Chymotrypsin
TL;DR: Investigation of the most favorable (cleft) binding site indicates that left-handed α-helical backbone conformations of the substrate do not form stable enzyme-substrate complexes, while the equatorial seven-membered ring, as well as the right-handed β and γ spine conformations bind well.
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Interactions between two β-sheets energetics of β/β packing in proteins
TL;DR: In this article, the authors used conformational energy minimization to determine the favorable ways of packing two right-twisted saddle-shaped beta-sheets and found that a large contribution to the stabilization of this packing arrangement arises from noncovalent interactions.
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Influence of interatomic interactions on the structure and stability of polypeptides and proteins
TL;DR: In this paper, the multiple-minimum problem is used to solve the problem of conformational energy calculations on globular proteins. But it is not applicable to protein structure refinement and to the calculation of homologous proteins and of enzyme-substrate complexes.
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Pattern recognition in the prediction of protein structure. III. An importance-sampling minimization procedure
TL;DR: In this paper, the importance-sampling minimization procedure is used to generate a number of random conformations within a particular multidimensional rectangular region, sampling most densely from the most probable, or "important", sections of the ϕ, ψ map.
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