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
Reaching the global minimum in docking simulations: a Monte Carlo energy minimization approach using Bezier splines.
TL;DR: A Monte Carlo with energy-minimization method has been incorporated into a new ECEPP/3 docking program and shows that the global minimum of the energy function was reached in every independent run within less than 3 min of time on an IBM RX 6000 computer.
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Thrombin-bound conformation of the C-terminal fragments of hirudin determined by transferred nuclear Overhauser effects.
TL;DR: In this paper, the interaction of the C-terminal fragments (residues 52-65 and 55-65) of the thrombin-specific inhibitor hirudin with bovine Thrombin was studied by use of one-and two-dimensional NMR techniques in aqueous solution.
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A hypothesis for the pathway of the thermally-induced unfolding of bovine pancreatic ribonuclease.
TL;DR: An examination of the evidence relevant to the thermally-induced unfolding of bovine pancreatic ribonuclease has been made and used, together with the three-dimensional structure, to develop a model for the pathway of unfolding of this protein at neutral pH.
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Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons
TL;DR: In this paper, point charges derived from electrostatic potentials and from distributed multipole expansions are compared critically throughout a full ab initio self-consistent field study of several saturated hydrocarbons, using the split-valence type 6-31G, 6- 31G *, and 6 -31G ** basis sets.
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