| Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods K Świderek, V Moliner Chemical Science 11, 10626-10630 BibTex, 2020 | 160 | 2020 |
| Mechanism of inhibition of SARS-CoV-2 M pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity K Arafet, N Serrano-Aparicio, A Lodola, AJ Mulholland, FV González, ... Chemical Science 12 (4), 1433-1444, 2021 | 113 | 2021 |
| Binding isotope effects K Swiderek, P Paneth Chemical reviews 113 (10), 7851-7879, 2013 | 89 | 2013 |
| Dynamic and electrostatic effects on the reaction catalyzed by HIV-1 protease A Krzeminska, V Moliner, K Swiderek Journal of the American Chemical Society 138 (50), 16283-16298, 2016 | 67 | 2016 |
| Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 66 | 2021 |
| Computational strategies for the design of new enzymatic functions K Świderek, I Tuñón, V Moliner, J Bertran Archives of biochemistry and biophysics 582, 68-79, 2015 | 63 | 2015 |
| Protein conformational landscapes and catalysis. Influence of active site conformations in the reaction catalyzed by L-lactate dehydrogenase K Swiderek, I Tunon, S Marti, V Moliner ACS catalysis 5 (2), 1172-1185, 2015 | 56 | 2015 |
| Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level W Ren, R Pengelly, M Farren-Dai, S Shamsi Kazem Abadi, V Oehler, ... Nature communications 9 (1), 3243, 2018 | 50 | 2018 |
| Reactivity and selectivity of iminium organocatalysis improved by a protein host AR Nödling, K Świderek, R Castillo, JW Hall, A Angelastro, LC Morrill, ... Angewandte Chemie 130 (38), 12658-12662, 2018 | 48 | 2018 |
| Heavy enzymes—experimental and computational insights in enzyme dynamics K Świderek, JJ Ruiz-Pernía, V Moliner, I Tunon Current Opinion in Chemical Biology 21, 11-18, 2014 | 48 | 2014 |
| Peptide bond formation mechanism catalyzed by ribosome K Swiderek, S Marti, I Tunon, V Moliner, J Bertran Journal of the American Chemical Society 137 (37), 12024-12034, 2015 | 45 | 2015 |
| Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT A Krzemińska, P Paneth, V Moliner, K Świderek The Journal of Physical Chemistry B 119 (3), 917-927, 2015 | 43 | 2015 |
| Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling K Swiderek, I Tuñón, IH Williams, V Moliner Journal of the American Chemical Society 140 (12), 4327-4334, 2018 | 42 | 2018 |
| Modeling of isotope effects on binding oxamate to lactic dehydrogenase K Swiderek, A Panczakiewicz, A Bujacz, G Bujacz, P Paneth The Journal of Physical Chemistry B 113 (38), 12782-12789, 2009 | 41 | 2009 |
| A molecular modeling approach to identify novel inhibitors of the major facilitator superfamily of efflux pump transporters SG Zárate, P Morales, K Świderek, VM Bolanos-Garcia, A Bastida Antibiotics 8 (1), 25, 2019 | 39 | 2019 |
| Predicting enzymatic reactivity: from theory to design K Świderek, I Tunon, V Moliner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 407-421, 2014 | 39 | 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 |
| Binding analysis of some classical acetylcholinesterase inhibitors: insights for a rational design using free energy perturbation method calculations with QM/MM MD simulations ECM Nascimento, M Oliva, K Świderek, JBL Martins, J Andres Journal of Chemical Information and Modeling 57 (4), 958-976, 2017 | 33 | 2017 |
| Theoretical study of primary reaction of Pseudozyma antarctica lipase B as the starting point to understand its promiscuity K Swiderek, S Martí, V Moliner ACS Catalysis 4 (2), 426-434, 2014 | 33 | 2014 |
| Protein flexibility and preorganization in the design of enzymes. the kemp elimination catalyzed by HG3. 17 K Swiderek, I Tunon, V Moliner, J Bertran ACS Catalysis 5 (4), 2587-2595, 2015 | 32 | 2015 |
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