| Unraveling the SARS-CoV-2 main protease mechanism using multiscale methods CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón ACS catalysis 10 (21), 12544-12554, 2020 | 136 | 2020 |
| A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón Chemical Science 12 (10), 3489-3496, 2021 | 54 | 2021 |
| Multiscale simulations of SARS-CoV-2 3CL protease inhibition with aldehyde derivatives. Role of protein and inhibitor conformational changes in the reaction mechanism CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón ACS catalysis 11 (7), 4157-4168, 2021 | 51 | 2021 |
| Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón Chemical Communications 57 (72), 9096-9099, 2021 | 44 | 2021 |
| Inhibition mechanism of SARS‐CoV‐2 main protease with ketone‐based inhibitors unveiled by multiscale simulations: insights for improved designs CA Ramos‐Guzmán, JJ Ruiz‐Pernía, I Tuñón Angewandte Chemie International Edition 60 (49), 25933-25941, 2021 | 32 | 2021 |
| 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 | 16 | 2023 |
| 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 | 14 | 2019 |
| Testing affordable strategies for the computational study of reactivity in cysteine proteases: The case of SARS-CoV-2 3CL protease inhibition CA Ramos-Guzmán, JL Velázquez-Libera, JJ Ruiz-Pernía, I Tuñón Journal of Chemical Theory and Computation 18 (6), 4005-4013, 2022 | 12 | 2022 |
| Activation and friction in enzymatic loop opening and closing dynamics K Zinovjev, P Guénon, CA Ramos-Guzmán, JJ Ruiz-Pernía, D Laage, ... Nature Communications 15 (1), 2490, 2024 | 4 | 2024 |
| Elucidation of the active form and reaction mechanism in human asparaginase type III using multiscale simulations M Andjelkovic, K Zinovjev, CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón Journal of Chemical Information and Modeling 63 (17), 5676-5688, 2023 | 3 | 2023 |
| Inhibition mechanism of SARS-CoV-2 main protease with ketone-based inhibitors unveiled by multiscale simulations CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón | 2 | 2021 |
| Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1 CA Ramos-Guzmán, JJ Ruiz-Pernía, K Zinovjev, I Tuñón ACS catalysis 13 (7), 4348-4361, 2023 | 1 | 2023 |
| Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón | 1 | 2021 |
| Unraveling the SARS-CoV-2 main protease mechanism using multiscale DFT/MM methods CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón ChemRxiv, 0 | 1 | |
| Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations J Schillings, CA Ramos‐Guzmán, JJ Ruiz‐Pernía, I Tuñón Angewandte Chemie International Edition 63 (40), e202409527, 2024 | | 2024 |
| A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms J Schillings, CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón | | 2024 |
| Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases K Zinovjev, P Guénon, CA Ramos-Guzmán, JJ Ruiz-Pernía, D Laage, ... | | 2023 |
| Estudio del mecanismo de reacción e inhibición de cisteína proteasas mediante métodos multiescala CA Ramos Guzmán Estudio del mecanismo de reacción e inhibición de cisteína proteasas …, 2022 | | 2022 |
| Molecular Dynamics simulations in Biological System C Ramos-Guzman, K Zinovjev, I Tuñón | | |
