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
Ab initio self-consistent field and potential-dependent partial equalization of orbital electronegativity calculations of hydration properties of N-acetyl-N'-methyl-alanineamide.
TL;DR: A novel monopolar representation of the solute charge density based on a potential‐dependent form of partial equalization of orbital electronegativities (PDPEOE) is implemented, which describes changes in molecular dipole moments upon solvation that agreed closely with the changes in the calculated ab initio SCF dipole Moments.
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Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics
Paweł Krupa,Anna Hałabis,Wioletta Żmudzińska,Stanisław Ołdziej,Harold A. Scheraga,Adam Liwo,Adam Liwo +6 more
TL;DR: By using the maximum likelihood method for force-field calibration recently developed in the laboratory, the physics-based coarse-grained UNRES force field for simulations of protein structure and dynamics was optimized with seven small training proteins exhibiting a variety of secondary and tertiary structures.
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An improved functional form for the temperature scaling factors of the components of the mesoscopic UNRES force field for simulations of protein structure and dynamics
TL;DR: A modified scaling factor f(n) = ln[exp(c) + exp(-c)]/ln{exp[c(T/T(0))(n-1)] + exp[-c( torsional term corresponding to rotation about C(alpha)...C(alpha) virtual bond in terminally blocked dialanine} is introduced, and c = 1.4 has been selected as the optimal value of this parameter.
Matrix formulation of the transition from a statistical coil to an intramolecular antiparallel beta sheet
TL;DR: A tractible matrix formulation is developed for the formation of intramolecular antiparallel β sheets in a homopolymer chain molecule and can readily be extended to treat specific‐sequence heteropolymers.
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