| 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 | 527 | 2009 |
| 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 | 448 | 1997 |
| 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 | 354 | 2015 |
| Conformational analyses of the reaction coordinate of glycosidases GJ Davies, A Planas, C Rovira Accounts of chemical research 45 (2), 308-316, 2012 | 293 | 2012 |
| 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 | 271 | 2015 |
| 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 | 252 | 2007 |
| 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 | 200 | 2007 |
| 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 | 187 | 2000 |
| 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 | 163 | 2001 |
| 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 | 144 | 2018 |
| 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 | 134 | 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 | 129 | 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 | 123 | 2006 |
| 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 46 (123), 11089-11093, 2011 | 117 | 2011 |
| Redesigning the coumarin scaffold into small bright fluorophores with far-red to near-infrared emission and large stokes shifts useful for cell imaging A Gandioso, R Bresolí-Obach, A Nin-Hill, M Bosch, M Palau, A Galindo, ... The Journal of Organic Chemistry 83 (3), 1185-1195, 2018 | 116 | 2018 |
| Molecular mechanisms of oxygen activation and hydrogen peroxide formation in lytic polysaccharide monooxygenases B Wang, PH Walton, C Rovira ACS catalysis 9 (6), 4958-4969, 2019 | 114 | 2019 |
| The molecular mechanism of the catalase-like activity in horseradish peroxidase P Campomanes, U Rothlisberger, M Alfonso-Prieto, C Rovira Journal of the American Chemical Society 137 (34), 11170-11178, 2015 | 114 | 2015 |
| 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 | 114 | 2010 |
| 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 | 114 | 2009 |
| 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 Biarnés, A Ardèvol, J Iglesias-Fernández, A Planas, C Rovira Journal of the American Chemical Society 133 (50), 20301-20309, 2011 | 109 | 2011 |
Professor Gideon Davies, FRS, FMedSciYSBL, Department of Chemistry, University of YorkVerified email at york.ac.uk
