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
Mechanism of Fiber Assembly: Treatment of Aβ Peptide Aggregation with a Coarse-Grained United-Residue Force Field
TL;DR: The growth mechanism of β-amyloid (Aβ) peptide fibrils was studied by a physics-based coarse-grained united-residue model and molecular dynamics simulations and the importance of hydrophobic interactions and hydrogen bonds in the stability of the Aβ fibril structure was examined.
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Role of non-native aromatic and hydrophobic interactions in the folding of hen egg white lysozyme.
TL;DR: The results indicate that the rate-limiting step in the folding of lysozyme arises not from any inherent slowness in the formation of the native structure but rather as a consequence of theformation of a highly stable intermediate which contains significant non-native structure which must be disrupted prior to, or in concert with, subsequent folding.
93
Calculation of the three-dimensional structure of the membrane-bound portion of melittin from its amino acid sequence
TL;DR: The structure of the NH2-terminal, 20-residue membrane-bound portion of melittin has been computed with empirical energies and the calculated structures seem to agree well with experimental data.
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Molecular simulation study of cooperativity in hydrophobic association.
Cezary Czaplewski,Sylwia Rodziewicz-Motowidło,Adam Liwo,Adam Liwo,Daniel R. Ripoll,Ryszard J. Wawak,Harold A. Scheraga +6 more
TL;DR: To investigate the cooperativity of hydrophobic interactions, the potential of mean force of two‐ and three‐molecule methane clusters in water was determined by molecular dynamics simulations using two methods: umbrella‐sampling with the weighted histogram analysis method and thermodynamic integration.