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
Use of proton nuclear Overhauser effects for the determination of the conformations of amino acid residues in oligopeptides.
TL;DR: In amino acids with branched side chains, e.g., threonine, isoleucine, and valine, the Nuclear Overhauser Effect involving the H β proton and the amide proton in either the same or the following residue gives limited information about both χ 1 and either or ψ.
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An efficient, differentiable hydration potential for peptides and proteins
TL;DR: In this paper, an approximate method for calculating the exposed volume of the hydration shell (VHS) about an atom, the Reduced Radius Independent Gaussian Sphere (RRIGS) approximation, is presented.
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Stabilization of the triple-helical structure of natural collagen by side-chain interactions
TL;DR: The study presented here is the first application of conformational energy computations to a real sequence in the collagen molecule and it is shown that side-chain-backbone interactions contribute substantially to the stabilization of the triple-helical structure of collagen with a natural sequence.
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
TL;DR: Even though the Nose-Hoover thermostat does not have a canonical symplectic structure, it is the most stable algorithm for UNRES MD simulations, and enabled us to increase the integration time step.
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