Carme Rovira
Carme Rovira
ICREA Research Professor at University of Barcelona
Verified email at - Homepage
Cited by
Cited by
Equilibrium geometries and electronic structure of iron− porphyrin complexes: A density functional study
C Rovira, K Kunc, J Hutter, P Ballone, M Parrinello
The Journal of Physical Chemistry A 101 (47), 8914-8925, 1997
The molecular mechanism of the catalase reaction
M Alfonso-Prieto, X Biarnés, P Vidossich, C Rovira
Journal of the American Chemical Society 131 (33), 11751-11761, 2009
Privateer: software for the conformational validation of carbohydrate structures
J Agirre, J Iglesias-Fernández, C Rovira, GJ Davies, KS Wilson, ...
Nature structural & molecular biology 22 (11), 833-834, 2015
Conformational analyses of the reaction coordinate of glycosidases
GJ Davies, A Planas, C Rovira
Accounts of chemical research 45 (2), 308-316, 2012
The Conformational Free Energy Landscape of β-d-Glucopyranose. Implications for Substrate Preactivation in β-Glucoside Hydrolases
X Biarnés, A Ardevol, A Planas, C Rovira, A Laio, M Parrinello
Journal of the American Chemical Society 129 (35), 10686-10693, 2007
Reaction mechanisms in carbohydrate-active enzymes: glycosyl hydrolases and glycosyltransferases. Insights from ab initio QM/MM molecular dynamics simulations
A Ardèvol, C Rovira
Journal of the American Chemical Society, 2015
Do thiols merely passivate gold nanoclusters?
IL Garzón, C Rovira, K Michaelian, MR Beltrán, P Ordejón, J Junquera, ...
Physical Review Letters 85 (24), 5250, 2000
Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10
O Gallego, FX Ruiz, A Ardèvol, M Domínguez, R Alvarez, AR De Lera, ...
Proceedings of the National Academy of Sciences 104 (52), 20764-20769, 2007
Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study
C Rovira, B Schulze, M Eichinger, JD Evanseck, M Parrinello
Biophysical journal 81 (1), 435-445, 2001
C-H···S and S···S: Two major forces in organic conductors
JJ Novoa, MC Rovira, C Rovira, J Veciana, J Tarrés
Advanced Materials 7 (2), 233-237, 1995
The effect of a water molecule on the mechanism of formation of compound 0 in horseradish peroxidase
E Derat, S Shaik, C Rovira, P Vidossich, M Alfonso-Prieto
Journal of the American Chemical Society 129 (20), 6346-6347, 2007
Substrate distortion in the Michaelis complex of Bacillus 1, 3–1, 4-β-glucanase: Insight from first principles molecular dynamics simulations
X Biarnés, J Nieto, A Planas, C Rovira
Journal of Biological Chemistry 281 (3), 1432-1441, 2006
Mechanism of cellulose hydrolysis by inverting GH8 endoglucanases: a QM/MM metadynamics study
L Petersen, A Ardèvol, C Rovira, PJ Reilly
The Journal of Physical Chemistry B 113 (20), 7331-7339, 2009
The molecular mechanism of enzymatic glycosyl transfer with retention of configuration: evidence for a short‐lived oxocarbenium‐like species
A Ardèvol, C Rovira
Angewandte Chemie International Edition 50 (46), 10897-10901, 2011
On the role of water in peroxidase catalysis: A theoretical investigation of HRP compound I formation
P Vidossich, G Fiorin, M Alfonso-Prieto, E Derat, S Shaik, C Rovira
The journal of physical chemistry B 114 (15), 5161-5169, 2010
Structural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin
C Rovira, K Kunc, J Hutter, M Parrinello
Inorganic Chemistry 40 (1), 11-17, 2001
Catalytic itinerary in 1, 3-1, 4-β-glucanase unraveled by QM/MM metadynamics. Charge is not yet fully developed at the oxocarbenium ion-like transition state
X Biarnes, A Ardevol, J Iglesias-Fernández, A Planas, C Rovira
Journal of the American Chemical Society 133 (50), 20301-20309, 2011
QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate
B Wang, EM Johnston, P Li, S Shaik, GJ Davies, PH Walton, C Rovira
ACs Catalysis 8 (2), 1346-1351, 2018
On the usefulness of the counterpoise method on hydrogen-bonded complexes: a numerical test using near complete basis sets on H2O… HF,(H2O) 2,(HF) 2 and CH4… H2O
JJ Novoa, M Planas, MC Rovira
Chemical physics letters 251 (1-2), 33-46, 1996
Essential role of proximal histidine-asparagine interaction in mammalian peroxidases
X Carpena, P Vidossich, K Schroettner, BM Calisto, S Banerjee, ...
Journal of Biological Chemistry 284 (38), 25929-25937, 2009
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