| Data-driven collective variables for enhanced sampling L Bonati, V Rizzi, M Parrinello The Journal of Physical Chemistry Letters 11 (8), 2998-3004, 2020 | 167 | 2020 |
| The role of water in host-guest interaction V Rizzi, L Bonati, N Ansari, M Parrinello Nature Communications 12 (1), 93, 2021 | 65 | 2021 |
| Path integral molecular dynamics for bosons B Hirshberg, V Rizzi, M Parrinello Proceedings of the National Academy of Sciences 116 (43), 21445-21449, 2019 | 55 | 2019 |
| Water regulates the residence time of Benzamidine in Trypsin N Ansari, V Rizzi, M Parrinello Nature Communications 13, 5438, 2022 | 45 | 2022 |
| Rare event kinetics from adaptive bias enhanced sampling D Ray, N Ansari, V Rizzi, M Invernizzi, M Parrinello Journal of Chemical Theory and Computation 18 (11), 6500-6509, 2022 | 44 | 2022 |
| Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques U Raucci, V Rizzi, M Parrinello The Journal of Physical Chemistry Letters 13 (6), 1424-1430, 2022 | 37 | 2022 |
| The onset of dehydrogenation in solid ammonia borane: An ab initio metadynamics study V Rizzi, D Polino, E Sicilia, N Russo, M Parrinello Angewandte Chemie International Edition 58 (12), 3976-3980, 2019 | 37 | 2019 |
| Electron-phonon thermalization in a scalable method for real-time quantum dynamics V Rizzi, TN Todorov, JJ Kohanoff, AA Correa Physical Review B 93 (2), 024306, 2016 | 36 | 2016 |
| Collective variables for the study of crystallisation T Karmakar, M Invernizzi, V Rizzi, M Parrinello Molecular Physics 119 (19-20), e1893848, 2021 | 34 | 2021 |
| Blind search for complex chemical pathways using harmonic linear discriminant analysis V Rizzi, D Mendels, E Sicilia, M Parrinello Journal of chemical theory and computation 15 (8), 4507-4515, 2019 | 29 | 2019 |
| OneOPES, a combined enhanced sampling method to rule them all V Rizzi, S Aureli, N Ansari, FL Gervasio Journal of Chemical Theory and Computation 19 (17), 5731–5742, 2023 | 19 | 2023 |
| Water-triggered, irreversible conformational change of SARS-CoV-2 main protease on passing from the solid state to aqueous solution N Ansari, V Rizzi, P Carloni, M Parrinello Journal of the American Chemical Society 143 (33), 12930-12934, 2021 | 19 | 2021 |
| Deep learning path-like collective variable for enhanced sampling molecular dynamics T Fröhlking, L Bonati, V Rizzi, FL Gervasio The Journal of Chemical Physics 160 (17), 2024 | 9 | 2024 |
| Inelastic electron injection in a water chain V Rizzi, TN Todorov, JJ Kohanoff Scientific Reports 7 (1), 45410, 2017 | 8 | 2017 |
| Cation chloride cotransporter NKCC1 operates through a rocking-bundle mechanism MJ Ruiz Munevar, V Rizzi, C Portioli, P Vidossich, E Cao, M Parrinello, ... Journal of the American Chemical Society 146 (1), 552-566, 2023 | 7 | 2023 |
| Unexpected single-ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease S Albani, E Costanzi, GL Hoang, M Kuzikov, M Frings, N Ansari, N Demitri, ... Journal of Chemical Information and Modeling 64 (3), 892-904, 2023 | 6 | 2023 |
| Absolute Binding Free Energies with OneOPES M Karrenbrock, A Borsatto, V Rizzi, D Lukauskis, S Aureli, ... The Journal of Physical Chemistry Letters 15 (39), 9871-9880, 2024 | 4 | 2024 |
| PLUMED tutorials: A collaborative, community-driven learning ecosystem GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, ... arXiv preprint arXiv:2412.03595, 2024 | 3 | 2024 |
| SWISH-X, an Expanded Approach to Detect Cryptic Pockets in Proteins and at Protein–Protein Interfaces A Borsatto, E Gianquinto, V Rizzi, FL Gervasio Journal of Chemical Theory and Computation 20 (8), 3335-3348, 2024 | 3 | 2024 |
| Host–Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol P Febrer Martinez, V Rizzi, S Aureli, FL Gervasio Journal of Chemical Theory and Computation 20 (22), 10275-10287, 2024 | 2 | 2024 |
michele parrinelloDepartment of Chemistryphys.chem.ethz.ch의 이메일 확인됨