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Proteins|March 28, 2007
Property-based sequence representations do not adequately encode local protein folding informationA D Solis, S RackovskyBiopolymers|December 3, 2020
Dynamic and conformational switching in proteinsH A Scheraga, S RackovskyJournal of Biomolecular NMR|May 27, 2003
Unblocked statistical-coil tetrapeptides in aqueous solution: quantum-chemical computation of the carbon-13 NMR chemical shiftsJorge A Vila, Héctor A Baldoni, Daniel R Ripoll, et al.Peerj|August 23, 2016
Detection of methylation, acetylation and glycosylation of protein residues by monitoring (13)C chemical-shift changes: A quantum-chemical studyPablo G Garay, Osvaldo A Martin, Harold A Scheraga, et al.Proceedings of the National Academy of Sciences of the United States of America|October 7, 2009
Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validationJorge A Vila, Yelena A Arnautova, Osvaldo A Martin, et al.Proteins|August 25, 2004
Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptideJorge A Vila, Héctor A Baldoni, Daniel R Ripoll, et al.The Journal of Physical Chemistry. A|February 20, 2010
Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force fieldGia G Maisuradze, Patrick Senet, Cezary Czaplewski, et al.ACS Chemical Neuroscience|February 17, 2018
From a Highly Disordered to a Metastable State: Uncovering Insights of α-SynucleinYoann Cote, Patrice Delarue, Harold A Scheraga, et al.Journal of Computational Chemistry|July 29, 2014
Factors affecting the computation of the 13C shielding in disaccharidesPablo G Garay, Osvaldo A Martin, Harold A Scheraga, et al.Journal of Chemical Theory and Computation|April 15, 2014
Extension of UNRES force field to treat polypeptide chains with D-amino-acid residuesAdam K Sieradzan, Ulrich H E Hansmann, Harold A Scheraga, et al.Pageof 26