Scheraga, Harold A.

PRODUCCION CIENTÍFICO TECNOLÓGICA

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Artículo A comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris

Vorobjev, Yury N.; Scheraga, Harold A.; Vila, Jorge Alberto (Adenine Press, 2017-09)
Artículo Are accurate computations of the 13C' shielding feasible at the DFT level of theory?

Vila, Jorge Alberto ; Arnautova, Yelena A.; Martín, Osvaldo Antonio ; Scheraga, Harold A. (Wiley, 2014-02)
Artículo Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of 13Cα Chemical Shifts

Vila, Jorge Alberto ; Scheraga, Harold A. (American Chemical Society, 2009-12)
Artículo Assessing the one-bond Cα−H spin-spin coupling constants in proteins: pros and cons of different approaches

Arroyuelo, Agustina ; Martín, Osvaldo Antonio ; Scheraga, Harold A.; Vila, Jorge Alberto (American Chemical Society, 2020-01)
Artículo Atomically-detailed folding simulation of the B domain of staphylococcal protein A from random structures

Vila, Jorge Alberto ; Ripoll, Daniel R.; Scheraga, Harold A. (National Academy of Sciences, 2003-09)
Artículo CheShift-2 Resolves a Local Inconsistency Between Two X-ray Crystal Structures

Vila, Jorge Alberto ; Sue, Shih-Che; Fraser, James S.; Scheraga, Harold A.; Dyson, H. Jane (Springer, 2012-10)
Artículo CheShift-2: Graphic validation of protein structures

Martín, Osvaldo Antonio ; Vila, Jorge Alberto ; Scheraga, Harold A. (Oxford University Press, 2012-06)
Capítulo de Libro Computation of structure, dynamics, and thermodynamics of proteins

Título del libro: Comprehensive biophysics.

Ołdziej, S.; Czaplewsk, C.; Liwo, A.; Vila, Jorge Alberto ; Scheraga, Harold A. - Otros responsables: Egelman, Edward - (Elsevier B.V., 2012)
Artículo 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

Vorobjev, Yury N.; Scheraga, Harold A.; Vila, Jorge Alberto (Adenine Press, 2018-02-24)
Artículo Coupling between conformation and proton binding in proteins

Vila, Jorge Alberto ; Ripoll, Daniel R.; Arnautova, Yelena A.; Vorobjev, Yury N.; Scheraga, Harold A. (Wiley-liss, div John Wiley & Sons Inc., 2005-12)
Artículo Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes: A quantum-chemical study

Garay, Pablo Germán ; Martín, Osvaldo Antonio ; Scheraga, Harold A.; Vila, Jorge Alberto (PeerJ, 2016-06)
Artículo Effects of side-chain orientation on the 13C chemical shifts of antiparallel β-sheet model peptides

Vila, Jorge Alberto ; Villegas, Myriam Edith; Scheraga, Harold A. (Springer, 2007-02)
Artículo Factors affecting the use of 13Cα chemical shifts to determine, refine, and validate protein structures

Vila, Jorge Alberto ; Scheraga, Harold A. (Veterinary and Human Toxicology, 2008-05)
Artículo FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins

Vorobjev, Yury N.; Vila, Jorge Alberto ; Scheraga, Harold A. (American Chemical Society, 2008-12)
Artículo Fast and accurate computation of the 13 C chemical shifts for an alanine‐rich peptide

Vila, Jorge Alberto ; Baldoni, Hector Armando ; Ripoll, Daniel R.; Scheraga, Harold A. (Wiley-liss, div John Wiley & Sons Inc., 2004-10)
Artículo Folding of the Villin Headpiece Subdomain from Random Structures. Analysis of the Charge Distribution as a Function of pH

Ripoll, Daniel R.; Vila, Jorge Alberto ; Scheraga, Harold A. (Academic Press Ltd - Elsevier Science Ltd, 2004-07)
Artículo Further evidence for the absence of persistent polyproline II conformation in the XAO peptide

Makowska, Joanna; Rodziewicz-Motowidlo, Sylwia; Baginska, Katarzyna; Makowski, Mariusz; Vila, Jorge Alberto ; Liwo, Adam; Chmurzynski, Lech; Scheraga, Harold A. (Cell Press, 2007-04)
Artículo Helix-coil transitions re-visited

Scheraga, Harold A.; Vila, Jorge Alberto ; Ripoll, Daniel R. (Elsevier Science, 2002-12)
Artículo Influence of lysine content and PH on the stability of alanine based copolypeptides

Vila, Jorge Alberto ; Ripoll, Daniel R.; Scheraga, Harold A. (John Wiley & Sons Inc, 2001-01)
Artículo Insufficiently dehydrated hydrogen bonds as determinants of protein interactions

Fernandez, Ariel ; Scheraga, Harold A. (National Academy of Sciences, 2003-01-07)

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