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
Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa's of proteins as a function of pH. Test on a large set of proteins.
TL;DR: A computational method, to predict the pKa values of the ionizable residues Asp, Glu, His, Tyr, and Lys of proteins, based on an efficient version of a continuum dielectric electrostatic model, contributes to the general understanding of the importance of protein flexibility for an accurate computation of pKa.
Monte Carlo simulation of the hard‐sphere fluid with a high‐temperature quantum correction in the region of the fluid–solid phase transition
TL;DR: In this paper, Monte Carlo simulations have been carried out for the hard-sphere system in the region of the fluid-solid phase transition with a quantum mechanical correction, and the two-body Slater sum has been used as the quantum mechanical probability in the configurational space rather than the classical Boltzmann distribution function.
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Helix-coil transition in multicomponent random copolypeptides in water. 1. Theory and application to random copolymers of (hydroxypropyl)-L-glutamine, L-alanine, and glycine
A. Kidera,M. Mochizuki,R. Hasegawa,Toshio Hayashi,H. Sato,A. Nakajima,R. A. Fredrickson,S. P. Powers,S. Lee,Harold A. Scheraga +9 more
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