Carme Rovira

Cytowane przez

	Wszystkie	Od 2020
Cytowania	10290	4089
h-indeks	57	34
i10-indeks	166	102

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91 artykułów

27 artykułów

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Współautorzy

Professor Gideon Davies, FRS, FMedSciYSBL, Department of Chemistry, University of YorkZweryfikowany adres z york.ac.uk
Mercedes Alfonso PrietoForschungszentrum JülichZweryfikowany adres z fz-juelich.de
michele parrinelloDepartment of ChemistryZweryfikowany adres z phys.chem.ethz.ch
Xevi BiarnésAssociate Professor, IQS School of Engineering, Universitat Ramon LlullZweryfikowany adres z iqs.url.edu
I. FitaIBMB CSICZweryfikowany adres z ibmb.csic.es
Antoni PlanasProfessor of Biochemistry, Institut Químic de Sarrià, Universitat Ramon LlullZweryfikowany adres z iqs.edu
Spencer J WilliamsSchool of Chemistry and Bio21 Institute, University of MelbourneZweryfikowany adres z unimelb.edu.au
Binju WangIQTCUB, Universitat de BarcelonaZweryfikowany adres z ub.edu
H.S. OverkleeftProfessor of Bio-organic Synthesis, Leiden UniversityZweryfikowany adres z lic.leidenuniv.nl
Ramón Hurtado GuerreroUniversity of ZaragozaZweryfikowany adres z bifi.es
marta artolaAssistant Professor at Leiden UniversityZweryfikowany adres z lic.leidenuniv.nl
Pau GorostizaICREA Research Professor at the Institute for Bioengineering of Catalonia (IBEC), BISTZweryfikowany adres z ibecbarcelona.eu
Jesus Jimenez-BarberoCIC bioGUNEZweryfikowany adres z cicbiogune.es
Liang WuRosalind Franklin InstituteZweryfikowany adres z rfi.ac.uk
David TezeUniversity of CopenhagenZweryfikowany adres z chem.ku.dk
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryZweryfikowany adres z epfl.ch
Jon AgirreRoyal Society University Research Fellow at York Structural Biology Laboratory, University of YorkZweryfikowany adres z york.ac.uk
Birte SvenssonProfessor of Enzyme and Protein Chemistry, Technical University of DenmarkZweryfikowany adres z bio.dtu.dk
Bernd NidetzkyProfessor of Biotechnology, TU Graz; CSO, Austrian Centre of Industrial BiotechnologyZweryfikowany adres z tugraz.at

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Carme Rovira

ICREA Research Professor at University of Barcelona

Zweryfikowany adres z ub.edu - Strona główna

Computational chemistry and biology


Tytuł Sortuj wg cytatów Sortuj wg roku Sortuj wg tytułu	Cytowane przez Cytowane przez	Rok
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	542	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	447	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	371	2015
Conformational analyses of the reaction coordinate of glycosidases GJ Davies, A Planas, C Rovira Accounts of chemical research 45 (2), 308-316, 2012	297	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	280	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	254	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	198	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	190	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	164	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	150	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	135	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
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	126	2019
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	121	2018
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	121	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 International Edition 50 (46), 10897-10901, 2011	120	2011
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	117	2009
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	116	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
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	111	2001

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