دنبال کردن
Valerio Rizzi
عنوان
نقل شده توسط
نقل شده توسط
سال
Data-driven collective variables for enhanced sampling‏
L Bonati, V Rizzi, M Parrinello‏
The Journal of Physical Chemistry Letters 11 (8), 2998-3004, 2020‏
1672020
The role of water in host-guest interaction‏
V Rizzi, L Bonati, N Ansari, M Parrinello‏
Nature Communications 12 (1), 93, 2021‏
652021
Path integral molecular dynamics for bosons‏
B Hirshberg, V Rizzi, M Parrinello‏
Proceedings of the National Academy of Sciences 116 (43), 21445-21449, 2019‏
552019
Water regulates the residence time of Benzamidine in Trypsin‏
N Ansari, V Rizzi, M Parrinello‏
Nature Communications 13, 5438, 2022‏
452022
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
442022
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
372022
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
372019
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
362016
Collective variables for the study of crystallisation‏
T Karmakar, M Invernizzi, V Rizzi, M Parrinello‏
Molecular Physics 119 (19-20), e1893848, 2021‏
342021
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
292019
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
192023
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
192021
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
92024
Inelastic electron injection in a water chain‏
V Rizzi, TN Todorov, JJ Kohanoff‏
Scientific Reports 7 (1), 45410, 2017‏
82017
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
72023
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
62023
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
42024
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
32024
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
32024
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
22024
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مقاله‌ها 1–20