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.
Chat about Author
Papers
Quantum chemical 13Cα chemical shift calculations for protein NMR structure determination, refinement, and validation
Jorge A. Vila,Jorge A. Vila,James M. Aramini,Paolo Rossi,Alexandre P. Kuzin,Min Su,Jayaraman Seetharaman,Rong Xiao,Liang Tong,Gaetano T. Montelione,Harold A. Scheraga +10 more
TL;DR: A recently determined set of 20 NMR-derived conformations of a 48-residue all-α-helical protein, (PDB ID code 2JVD), is validated here by comparing the observed 13Cα chemical shifts with those computed at the density functional level of theory.
59
Assessment of some problems associated with prediction of the three-dimensional structure of a protein from its amino-acid sequence.
TL;DR: It appears that conformational energy minimization (with long-range interactions included) can lead to a structure having the general features of the native protein.
59
Potential of mean force of hydrophobic association: dependence on solute size.
Emil Sobolewski,Mariusz Makowski,Cezary Czaplewski,Adam Liwo,Stanisław Ołdziej,Harold A. Scheraga +5 more
TL;DR: The potentials of mean force (PMFs) were determined for systems involving formation of nonpolar dimers composed of methane, ethane, propane, isobutane, and neopentane, respectively, in water, using the TIP3P water model, and in vacuo.
59