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Methods in Molecular Biology (Clifton, N.J.)|June 9, 2005
Study of ligand-protein interactions by means of density functional theory and first-principles molecular dynamicsCarme RoviraChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 20, 2005
Structure, protonation state and dynamics of catalase compound IICarme RoviraJournal of the American Chemical Society|May 14, 2015
Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic SimulationsAlbert Ardèvol, Carme RoviraThe Journal of Physical Chemistry. B|March 29, 2007
First principles study of coenzyme B12. Crystal packing forces effect on axial bond lengthsCarme Rovira, Pawel M KozlowskiCurrent Opinion in Chemical Biology|November 16, 2019
Modeling catalytic reaction mechanisms in glycoside hydrolasesJoan Coines, Lluís Raich, Carme RoviraInorganic Chemistry|September 24, 2002
Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimeticCarme Rovira, Karel Kunc, Michele ParrinelloInorganic Chemistry|October 13, 2004
Structure-energy relations in methylcobalamin with and without bound axial baseCarme Rovira, Xevi Biarnés, Karel KuncChemistry (Weinheim an Der Bergstrasse, Germany)|February 21, 2018
Theory Uncovers the Role of the Methionine-Tyrosine-Tryptophan Radical Adduct in the Catalase Reaction of KatGs: O<sub>2</sub> Release Mediated by Proton-Coupled Electron TransferBinju Wang, Ignacio Fita, Carme RoviraBiophysical Journal|June 6, 2006
Structure and dynamics of dioxygen bound to cobalt and iron hemeIvan Degtyarenko, Risto M Nieminen, Carme RoviraACS Catalysis|February 14, 2020
Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide MonooxygenasesBinju Wang, Paul H Walton, Carme RoviraPageof 15