A. Ardèvol

发表

Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map.

Michele Parrinello, Gareth A Tribello, Michele Ceriotti, 2015, Journal of chemical theory and computation.

Enzymatic Cleavage of Glycosidic Bonds: Strategies on How to Set Up and Control a QM/MM Metadynamics Simulation.

C. Rovira, A. Ardèvol, A. Nin‐Hill, 2016, Methods in enzymology.

Retinal isomerization and water-pore formation in channelrhodopsin-2

G. Hummer, A. Ardèvol, 2018, Proceedings of the National Academy of Sciences.

Aldo-keto reductases from the AKR1B subfamily: retinoid specificity and control of cellular retinoic acid levels.

R. Álvarez, C. Rovira, A. D. de Lera, 2009, Chemico-biological interactions.

Structures of the Substrate-free and Product-bound Forms of HmuO, a Heme Oxygenase from Corynebacterium diphtheriae

M. Ikeda-Saito, C. Rovira, A. Ardèvol, 2013, The Journal of Biological Chemistry.

Molecular mechanism of the glycosylation step catalyzed by Golgi alpha-mannosidase II: a QM/MM metadynamics investigation.

C. Rovira, P. Reilly, A. Ardèvol, 2010, Journal of the American Chemical Society.

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.

J. Iglesias-Fernández, X. Biarnés, C. Rovira, 2011, Journal of the American Chemical Society.

Analysis of the reaction coordinate of alpha-L-fucosidases: a combined structural and quantum mechanical approach.

G. Davies, C. Rovira, Yongming Zhang, 2010, Journal of the American Chemical Society.

Ancestral Sequence Reconstruction Identifies Structural Changes Underlying the Evolution of Ideonella sakaiensis PETase and Variants with Improved Stability and Activity.

C. Jackson, Matthew A. Spence, A. Ardèvol, 2022, Biochemistry.

General, PDB-based collective variables for protein folding

M. Parrinello, Ferruccio Palazzesi, A. Ardèvol, 2015 .

The interaction with gold suppresses fiber-like conformations of the amyloid β (16-22) peptide.

Michele Parrinello, Stefano Corni, Luca Bellucci, 2016, Nanoscale.

Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations.

C. Rovira, Carme Rovira, A. Ardèvol, 2015, Journal of the American Chemical Society.

The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach.

Spencer J. Williams, A. Thompson, H. Gilbert, 2012, Angewandte Chemie.

The complete conformational free energy landscape of β-xylose reveals a two-fold catalytic itinerary for β-xylanases† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc02240h Click here for additional data file.

J. Iglesias-Fernández, C. Rovira, A. Ardèvol, 2014, Chemical science.

Structure-guided selection of puromycin N-acetyltransferase mutants with enhanced selection stringency for deriving mammalian cell lines expressing recombinant proteins

J. Newman, T. Peat, S. Nuttall, 2021, Scientific Reports.

Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation

Sébastien Boutet, Andrew Aquila, Gerhard Hummer, 2015, Science.

The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases.

Alessandro Laio, Michele Parrinello, A. Laio, 2007, Journal of the American Chemical Society.

The reaction mechanism of retaining glycosyltransferases.

J. Iglesias-Fernández, C. Rovira, A. Ardèvol, 2016, Biochemical Society transactions.

Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10

Angel R de Lera, Ignacio Fita, C. Rovira, 2007, Proceedings of the National Academy of Sciences.

Mechanism of cellulose hydrolysis by inverting GH8 endoglucanases: a QM/MM metadynamics study.

C. Rovira, P. Reilly, Carme Rovira, 2009, The journal of physical chemistry. B.

Retinaldehyde is a substrate for human aldo-keto reductases of the 1C subfamily.

C. Rovira, J. Farrés, O. Gallego, 2011, The Biochemical journal.

Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase.

M. Boero, C. Rovira, A. Ardèvol, 2013, Chemistry.

The molecular mechanism of enzymatic glycosyl transfer with retention of configuration: evidence for a short-lived oxocarbenium-like species.

C. Rovira, A. Ardèvol, 2011, Angewandte Chemie.

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-mannosidases.

X. Biarnés, C. Rovira, A. Ardèvol, 2010, Journal of the American Chemical Society.

Substrate conformational changes in glycoside hydrolase catalysis. A first-principles molecular dynamics study

X. Biarnés, C. Rovira, Carme Rovira, 2010 .

Human and rodent aldo-keto reductases from the AKR1B subfamily and their specificity with retinaldehyde.

C. Rovira, J. Farrés, O. Gallego, 2011, Chemico-biological interactions.

General Protein Data Bank-Based Collective Variables for Protein Folding.

Michele Parrinello, Gareth A Tribello, Ferruccio Palazzesi, 2016, Journal of chemical theory and computation.

Molecular mechanism of a hotdog-fold acyl-CoA thioesterase.

David C. Cantu, C. Rovira, P. Reilly, 2014, Chemistry.

Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations.

C. Rovira, A. Ardèvol, 2015, Journal of the American Chemical Society.