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 fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent
TL;DR: In this paper, a fast multigrid boundary element (MBE) method for solving the Poisson equation for macromolecular electrostatic calculations in a solvent is developed, which uses an adaptive tesselation of the molecular surface by BEs with nonregular size.
Use of a Symmetry Condition to Compute the Conformation of Gramicidin S
TL;DR: Using an improved method for computing conformations of closed rings with symmetry, in conjunction with an improved empirical energy function, the conformational space of Gramicidin S is reexamined and one conformation is judged to be the global minimum-energy conformation.
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Influence of Water on Protein Structure. An Analysis of the Preferences of Amino Acid Residues for the Inside or Outside and for Specific Conformations in a Protein Molecule
TL;DR: There are generally significant changes in the conformational preferences of the residues in going from the inside to the outside of proteins; environmental (rather than local) solute-solvent interactions seem to be the predominant cause of these changes in conformational preference.
131
Proline-induced constraints in alpha-helices.
TL;DR: In this paper, the disrupting effect of a prolyl residue on an α-helix has been analyzed by means of conformational energy computations, which is consistent with the computed steric and energetic requirements of peptides.
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