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Valerio Rizzi
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Year
Data-driven collective variables for enhanced sampling
L Bonati, V Rizzi, M Parrinello
The Journal of Physical Chemistry Letters 11 (8), 2998-3004, 2020
1172020
The role of water in host-guest interaction
V Rizzi, L Bonati, N Ansari, M Parrinello
Nature Communications 12 (1), 93, 2021
452021
Path integral molecular dynamics for bosons
B Hirshberg, V Rizzi, M Parrinello
Proceedings of the National Academy of Sciences 116 (43), 21445-21449, 2019
362019
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
342019
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
322016
Collective variables for the study of crystallisation
T Karmakar, M Invernizzi, V Rizzi, M Parrinello
Molecular Physics 119 (19-20), e1893848, 2021
292021
Water regulates the residence time of Benzamidine in Trypsin
N Ansari, V Rizzi, M Parrinello
Nature Communications 13, 5438, 2022
252022
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
232019
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
172022
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
152022
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
132021
Inelastic electron injection in a water chain
V Rizzi, TN Todorov, JJ Kohanoff
Scientific Reports 7 (1), 45410, 2017
62017
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, 2023
22023
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
22023
Real-Time Quantum Dynamics of Electron–Phonon Systems
V Rizzi
Springer, 2018
22018
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations
M Karrenbrock, V Rizzi, P Procacci, FL Gervasio
The Journal of Physical Chemistry B, 2024
2024
Deep learning path-like collective variable for enhanced sampling molecular dynamics
T Fröhlking, L Bonati, V Rizzi, FL Gervasio
arXiv preprint arXiv:2402.01508, 2024
2024
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
2023
SWISH-X, an expanded approach to detect cryptic pockets in proteins and at protein-protein interfaces
A Borsatto, E Gianquinto, V Rizzi, FL Gervasio
bioRxiv, 2023.11. 03.565527, 2023
2023
ECEID Validation
V Rizzi, V Rizzi
Real-Time Quantum Dynamics of Electron–Phonon Systems, 71-92, 2018
2018
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Articles 1–20