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
Calculation of Protein Conformation by the Build-up Procedure. Application to Bovine Pancreatic Trypsin Inhibitor Using Limited Simulated Nuclear Magnetic Resonance Data
TL;DR: Low-energy conformations of a set of tetrapeptides derived from the small protein bovine pancreatic trypsin inhibitor (BPTI) were generated by a build-up procedure from the low-energy deformations of single amino acid residues, to provide a basis for building the rest of the whole protein molecule by the same procedure.
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An empirical method to calculate average molecular polarizabilities from the dependence of effective atomic polarizabilities on net atomic charge
TL;DR: In this article, an empirical method for the calculation of average molecular polarizability is introduced, which is described as a function of net atomic charges which are obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method.
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Simulation of the opening and closing of Hsp70 chaperones by coarse-grained molecular dynamics.
Ewa I. Gołaś,Gia G. Maisuradze,Patrick Senet,Patrick Senet,Stanisław Ołdziej,Stanisław Ołdziej,Cezary Czaplewski,Cezary Czaplewski,Harold A. Scheraga,Adam Liwo +9 more
TL;DR: This is the first successful simulation of the full transition of an Hsp70 from the SBD-closed to the Sbd-open conformation, using a coarse-grained molecular dynamics approach with the UNRES force field.
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