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
A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
Adam Liwo,Maciej Baranowski,Cezary Czaplewski,Ewa I. Gołaś,Ewa I. Gołaś,Yi He,Dawid Jagieła,Paweł Krupa,Paweł Krupa,Maciej Maciejczyk,Mariusz Makowski,Magdalena A. Mozolewska,Magdalena A. Mozolewska,Andrei Niadzvedtski,Stanisław Ołdziej,Harold A. Scheraga,Adam K. Sieradzan,Rafał Ślusarz,Tomasz K Wirecki,Tomasz K Wirecki,Yanping Yin,Bartłomiej Zaborowski,Bartłomiej Zaborowski +22 more
TL;DR: A unified coarse-grained model of three major classes of biological molecules—proteins, nucleic acids, and polysaccharides—has been developed, based on the observations that the repeated units of biopolymers are highly polar and their charge distributions can be represented crudely as point multipoles.
Theoretical determination of sterically allowed conformations of a polypeptide chain by a computer method
TL;DR: A mathematical method has been developed, together with a digital computer program, for the determination of possible conformations of a polypeptide chain for any given amino acid sequence, and approximate calculations indicate the importance of steric restrictions and of the presence of side chains in reducing the conformational freedom of this peptide.
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Energy Parameters in Polypeptides. VI. Conformational Energy Analysis of the N‐Acetyl N′‐Methyl Amides of the Twenty Naturally Occurring Amino Acids
TL;DR: In this paper, the statistical weights for all minima with energy ≤ 3 kcal above the lowest for each residue have been calculated, and the calculated minimum-energy conformations, as well as those of highest statistical weight, are for the most part in good agreement with experimental results from studies of these compounds in solution and in the crystalline state.
144
Conformational Analysis of Macromolecules. V. Helical Structures of Poly‐L‐aspartic Acid and Poly‐L‐glutamic Acid, and Related Compounds
TL;DR: The computed helix sense was found to agree with the experimental one in all cases except one, using a single set of potential functions and parameters, and the various contributions to the total energy are all important in their influence on the conformation.
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