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The Journal of Chemical Physics|September 24, 2025
Conformational sampling of seven-membered rings using extended puckering collective variables in metadynamicsMert Sagiroglugil, Alba Nin-Hill, Carme RoviraBiophysical Journal|June 14, 2005
Hydroxide and proton migration in aquaporinsMorten Ø Jensen, Ursula Röthlisberger, Carme RoviraThe Journal of Physical Chemistry Letters|January 2, 2016
How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?Víctor Rojas-Cervellera, Carme Rovira, Jaakko AkolaArchives of Biochemistry and Biophysics|April 21, 2012
The reaction mechanisms of heme catalases: an atomistic view by ab initio molecular dynamicsMercedes Alfonso-Prieto, Pietro Vidossich, Carme RoviraEssays in Biochemistry|March 13, 2023
In silico modelling of the function of disease-related CAZymesAlba Nin-Hill, Beatriz Piniello, Carme RoviraJournal of Inorganic Biochemistry|August 14, 2012
Catalases versus peroxidases: DFT investigation of H₂O₂ oxidation in models systems and implications for heme protein engineeringPietro Vidossich, Mercedes Alfonso-Prieto, Carme RoviraInorganic Chemistry|October 12, 2012
Staple motifs, initial steps in the formation of thiolate-protected gold nanoparticles: how do they form?Víctor Rojas-Cervellera, Ernest Giralt, Carme RoviraAccounts of Chemical Research|September 20, 2011
Conformational analyses of the reaction coordinate of glycosidasesGideon J Davies, Antoni Planas, Carme RoviraJournal of the American Chemical Society|October 27, 2010
The conformational free-energy landscape of β-D-mannopyranose: evidence for a (1)S(5) → B(2,5) → (O)S(2) catalytic itinerary in β-mannosidasesAlbert Ardèvol, Xevi Biarnés, Antoni Planas, et al.The Journal of Biological Chemistry|November 2, 2005
Substrate distortion in the Michaelis complex of Bacillus 1,3-1,4-beta-glucanase. Insight from first principles molecular dynamics simulationsXevi Biarnés, Joan Nieto, Antoni Planas, et al.Pageof 15