| Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor A Escobedo, B Topal, MBA Kunze, J Aranda, G Chiesa, D Mungianu, ... Nature communications 10 (1), 2034, 2019 | 88 | 2019 |
| The catalytic mechanism of carboxylesterases: a computational study J Aranda, N Cerqueira, PA Fernandes, M Roca, I Tuñón, MJ Ramos Biochemistry 53 (36), 5820-5829, 2014 | 71 | 2014 |
| Unraveling the reaction mechanism of enzymatic C5-cytosine methylation of DNA. A combined molecular dynamics and QM/MM study of wild type and Gln119 variant J Aranda, K Zinovjev, K Swiderek, M Roca, I Tunon Acs Catalysis 6 (5), 3262-3276, 2016 | 37 | 2016 |
| Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B‐DNA Helix E Dumont, R Grüber, E Bignon, C Morell, J Aranda, JL Ravanat, I Tuñón Chemistry–A European Journal 22 (35), 12358-12362, 2016 | 34 | 2016 |
| Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase J Aranda, K Zinovjev, M Roca, I Tunon Journal of the American Chemical Society 136 (46), 16227-16239, 2014 | 28 | 2014 |
| Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2 J Aranda, M Wieczór, M Terrazas, I Brun-Heath, M Orozco Chem catalysis 2 (5), 1084-1099, 2022 | 22 | 2022 |
| An artificial DNAzyme RNA ligase shows a reaction mechanism resembling that of cellular polymerases J Aranda, M Terrazas, H Gomez, N Villegas, M Orozco Nature Catalysis 2 (6), 544-552, 2019 | 17 | 2019 |
| Mutation in KARS: A novel mechanism for severe anaphylaxis P Ribó, Y Guo, J Aranda, E Ainsua-Enrich, A Navinés-Ferrer, M Guerrero, ... Journal of Allergy and Clinical Immunology 147 (5), 1855-1864. e9, 2021 | 15 | 2021 |
| Plasticity in oligomerization, operator architecture, and DNA binding in the mode of action of a bacterial B12-based photoreceptor J Fernández-Zapata, R Pérez-Castaño, J Aranda, F Colizzi, MC Polanco, ... Journal of Biological Chemistry 293 (46), 17888-17905, 2018 | 15 | 2018 |
| Regioselectivity of the OH radical addition to uracil in nucleic acids. A theoretical approach based on QM/MM simulations J Aranda, A Frances-Monerris, I Tunon, D Roca-Sanjuan Journal of Chemical Theory and Computation 13 (10), 5089-5096, 2017 | 12 | 2017 |
| mechanism of sulfur transfer across protein–protein interfaces: The cysteine desulfurase model system FJ Fernández, A Arda, M Lopez-Estepa, J Aranda, E Pena-Soler, ... ACS Catalysis 6 (6), 3975-3984, 2016 | 12 | 2016 |
| Theoretical Study of the Catalytic Mechanism of DNA-(N4-Cytosine)-Methyltransferase from the Bacterium Proteus vulgaris J Aranda, M Roca, V Lopez-Canut, I Tunon The Journal of Physical Chemistry B 114 (25), 8467-8473, 2010 | 11 | 2010 |
| Substrate promiscuity in DNA methyltransferase M. Pvu II. A mechanistic insight J Aranda, M Roca, I Tuñón Organic & Biomolecular Chemistry 10 (28), 5395-5400, 2012 | 10 | 2012 |
| RNA-dependent RNA polymerase from SARS-COV-2. Mechanism of reaction and inhibition by remdesivir J Aranda, M Orozco BioRxiv, 2020.06. 21.163592, 2020 | 9 | 2020 |
| Molecular mechanism of inhibition of DNA methylation by zebularine J Aranda, F Attana, I Tunon Acs Catalysis 7 (3), 1728-1732, 2017 | 7 | 2017 |
| Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case M Wieczor, V Genna, J Aranda, RM Badia, JL Gelpí, V Gapsys, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (1), e1622, 2023 | 6 | 2023 |
| DFFR: a new method for high-throughput recalibration of automatic force-fields for drugs D Moreno, S Zivanovic, F Colizzi, A Hospital, J Aranda, R Soliva, ... Journal of Chemical Theory and Computation 16 (10), 6598-6608, 2020 | 6 | 2020 |
| Modeling methods for studying post-translational and transcriptional modifying enzymes M Roca, J Aranda, V Moliner, I Tunon Current Opinion in Chemical Biology 16 (5-6), 465-471, 2012 | 6 | 2012 |
| A glutamine-based single α-helix scaffold to target globular proteins A Escobedo, J Piccirillo, J Aranda, T Diercks, B Mateos, C Garcia-Cabau, ... Nature communications 13 (1), 7073, 2022 | 4 | 2022 |
| Free energy profiles for two ubiquitous damaging agents: methylation and hydroxylation of guanine in B-DNA R Grüber, J Aranda, A Bellili, I Tuñón, E Dumont Physical Chemistry Chemical Physics 19 (22), 14695-14701, 2017 | 3 | 2017 |
