| Inhibition of carnitine acetyltransferase by mildronate, a regulator of energy metabolism K Jaudzems, J Kuka, A Gutsaits, K Zinovjevs, I Kalvinsh, E Liepinsh, ... Journal of enzyme inhibition and medicinal chemistry 24 (6), 1269-1275, 2009 | 81 | 2009 |
| Adaptive finite temperature string method in collective variables K Zinovjev, I Tunon The Journal of Physical Chemistry A 121 (51), 9764-9772, 2017 | 64 | 2017 |
| Toward an automatic determination of enzymatic reaction mechanisms and their activation free energies K Zinovjev, JJ Ruiz-Pernía, I Tunon Journal of Chemical Theory and Computation 9 (8), 3740-3749, 2013 | 44 | 2013 |
| 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 |
| Reaction coordinates and transition states in enzymatic catalysis K Zinovjev, I Tuñón Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1329, 2018 | 34 | 2018 |
| Quantifying the limits of transition state theory in enzymatic catalysis K Zinovjev, I Tuñón Proceedings of the National Academy of Sciences 114 (47), 12390-12395, 2017 | 33 | 2017 |
| 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 | 30 | 2014 |
| A collective coordinate to obtain free energy profiles for complex reactions in condensed phases K Zinovjev, S Marti, I Tunon Journal of Chemical Theory and Computation 8 (5), 1795-1801, 2012 | 24 | 2012 |
| Dehydrochlorination of hexachlorocyclohexanes catalyzed by the LinA dehydrohalogenase. A QM/MM study RN Manna, K Zinovjev, I Tunon, A Dybala-Defratyka The Journal of Physical Chemistry B 119 (49), 15100-15109, 2015 | 23 | 2015 |
| Exploring chemical reactivity of complex systems with path‐based coordinates: Role of the distance metric K Zinovjev, I Tuñón Journal of Computational Chemistry 35 (23), 1672-1681, 2014 | 21 | 2014 |
| Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase R Garcia-Meseguer, K Zinovjev, M Roca, JJ Ruiz-Pernía, I Tuñón The Journal of Physical Chemistry B 119 (3), 873-882, 2015 | 18 | 2015 |
| Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations J Murillo-López, K Zinovjev, H Pereira, A Caniuguir, R Garratt, J Babul, ... Chemical Science 10 (10), 2882-2892, 2019 | 16 | 2019 |
| Electrostatic embedding of machine learning potentials K Zinovjev Journal of Chemical Theory and Computation 19 (6), 1888-1897, 2023 | 14 | 2023 |
| Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible K Zinovjev, MW Van Der Kamp Bioinformatics 36 (20), 5104-5106, 2020 | 13 | 2020 |
| Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design CA Ramos-Guzman, K Zinovjev, I Tunon European Journal of Medicinal Chemistry 169, 159-167, 2019 | 13 | 2019 |
| The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms CA Ramos-Guzmán, M Andjelkovic, K Zinovjev, JJ Ruiz-Pernía, I Tuñón Chemical Science 14 (10), 2686-2697, 2023 | 12 | 2023 |
| Thermal isomerization mechanism in Dronpa and its mutants D Smyrnova, K Zinovjev, I Tunon, A Ceulemans The Journal of Physical Chemistry B 120 (50), 12820-12825, 2016 | 12 | 2016 |
| How a Second Mg2+ Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study R Recabarren, K Zinovjev, I Tuñón, J Alzate-Morales ACS Catalysis 11 (1), 169-183, 2020 | 11 | 2020 |
| Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis DA Saez, K Zinovjev, I Tuñón, E Vöhringer-Martinez The Journal of Physical Chemistry B 122 (38), 8861-8871, 2018 | 11 | 2018 |
| Tautomer-specific deacylation and Ω-loop flexibility explain the carbapenem-hydrolyzing broad-spectrum activity of the KPC-2 β-lactamase CL Tooke, P Hinchliffe, M Beer, K Zinovjev, CK Colenso, CJ Schofield, ... Journal of the American Chemical Society 145 (13), 7166-7180, 2023 | 10 | 2023 |
