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 13Cα chemical shifts in protein structure determination
TL;DR: In this article, a physics-based method aimed at determining protein structures by using NOE-derived distances together with observed and computed 13C chemical shifts is proposed, making use of 13Calpha chemical shifts, computed at the density functional level of theory, to obtain torsional constraints for all backbone and side-chain torsion angles without making a priori use of the occupancy of any region of the Ramachandran map by the amino acid residues.
On the orientation of the backbone dipoles in native folds
TL;DR: The results show that alternative charge distribution models lead to significant differences among the associated electrostatic fields, whereas the electrostatic field is less sensitive to the particular set of the adopted charges themselves (empirical conformational energy program for peptides or parameters for solvation energy).
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Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules
TL;DR: Within the limitations of an atom‐centered point‐charge approximation, the calculated dipole moments, both for haloalkanes and halogented aromatic molecules, agree well with experimental values.
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Distribution of intermediate polymers in the fibrinogen-fibrin conversion.
TL;DR: The effect of pH and hexamethylene glycol (HMG) on the initial course of the thrombin-fibrinogen reaction has been studied by means of flow birefringence, supplemented by sedimentation velocity measurements to explain the dependence of clotting time on pH in similar systems.
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Theoretical prediction of a crystal structure.
TL;DR: The diffusion equation method of global minimization is applied to compute the crystal structure of S6, with no a priori knowledge about the system.
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