Publications
2024
Ruiz Munevar M.J., Rizzi V., Portioli C., Vidossich P., Cao E., Parrinello M., Cancedda L., De Vivo M.
Cation Chloride Cotransporter NKCC1 Operates through a Rocking-Bundle Mechanism
Journal of the American Chemical Society, vol. 146, (no. 1), pp. 552-566
2024
Zhang J., Zhang O., Bonati L., Hou T.
Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting Algorithm
Journal of Chemical Theory and Computation, vol. 20, (no. 11), pp. 4523-4532
2024
Kang P., Trizio E., Parrinello M.
Computing the committor with the committor to study the transition state ensemble
Nature Computational Science, vol. 4, (no. 6), pp. 451-460
Article
Journal
2024
Ray D., Parrinello M.
Data-driven classification of ligand unbinding pathways
Proceedings of the National Academy of Sciences of the United States of America, vol. 121, (no. 10)
2024
Frohlking T., Bonati L., Rizzi V., Gervasio F.L.
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Journal of Chemical Physics, vol. 160, (no. 17)
2024
Mullender L., Rizzi A., Parrinello M., Carloni P., Mandelli D.
Effective data-driven collective variables for free energy calculations from metadynamics of paths
PNAS Nexus, vol. 3, (no. 4)
Article
Journal
2024
Martini G., Tentori E., Mirigliano M., Galli D.E., Milani P., Mambretti F.
Efficiency and controllability of stochastic boolean function generation by a random network of non-linear nanoparticle junctions
Frontiers in Physics, vol. 12
2024
Mambretti F., Raucci U., Yang M., Parrinello M.
How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide
ACS Catalysis, vol. 14, (no. 3), pp. 1252-1256
2024
Tripathi S., Bonati L., Perego S., Parrinello M.
How Poisoning Is Avoided in a Step of Relevance to the Haber-Bosch Catalysis
ACS Catalysis, vol. 14, (no. 7), pp. 4944-4950
2024
Zhang P., Gardini A.T., Xu X., Parrinello M.
Intramolecular and Water Mediated Tautomerism of Solvated Glycine
Journal of Chemical Information and Modeling, vol. 64, (no. 9), pp. 3599-3604
2024
Ray D., Das S., Raucci U.
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations
Journal of Chemical Information and Modeling, vol. 64, (no. 9), pp. 3953-3958
2024
Trizio E.
Machine learning and molecular dynamics
PhD Thesis
Book
2024
Pini D., Rovelli T., Mambretti F., Galli D.E.
Structural transition, orientational order, and anomalous specific heat in a two-dimensional dimer crystal of core-softened particles
Physical Review E, vol. 109, (no. 3)
Article
Journal
2024
Yang M., Trizio E., Parrinello M.
Structure and polymerization of liquid sulfur across the λ-transition
Chemical Science, vol. 15, (no. 9), pp. 3382-3392
2024
Abou El Kheir O., Bonati L., Parrinello M., Bernasconi M.
Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential
npj Computational Materials, vol. 10, (no. 1)