Publications
2024
Faran M., Ray D., Nag S., Raucci U., Parrinello M., Bisker G.
A Stochastic Landscape Approach for Protein Folding State Classification
Journal of Chemical Theory and Computation
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
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
2024
Das S., Raucci U., Neves R.P.P., Ramos M.J., Parrinello M.
Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables
Proceedings of the National Academy of Sciences of the United States of America, vol. 121, (no. 49)
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
Zhang J., Bonati L., Trizio E., Zhang O., Kang Y., Hou T., Parrinello M.
Descriptor-Free Collective Variables from Geometric Graph Neural Networks
Journal of Chemical Theory and Computation, vol. 20, (no. 24), pp. 10787-10797
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)
2024
Novelli P., Bonati L., Buigues P. J., Meanti G., Rosasco L., Parrinello M., Pontil M.
Fine-tuning Foundation Models for Molecular Dynamics: A Data-Efficient Approach with Random Features
Machine Learning and the Physical Sciences Workshop at the 38th conference on Neural Information Processing Systems (NeurIPS)
Conference Paper
Conference
2024
Devergne T., Kostic V. R., Parrinello M., Pontil M.
From Biased to Unbiased Dynamics: An In- finitesimalGenerator Approach
Advances in Neural Information Processing Systems 37
Conference Paper
Conference
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
Perego S., Bonati L., Tripathi S., Parrinello M.
How Dynamics Changes Ammonia Cracking on Iron Surfaces
ACS Catalysis, pp. 14652-14664
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
Purcel M., Berendts S., Bonati L., Perego S., Muller A., Lerch M., Parrinello M., Muhler M.
Iron Nitride Formation and Decomposition during Ammonia Decomposition over a Wustite-Based Bulk Iron Catalyst
ACS Catalysis, vol. 14, (no. 18), pp. 13947-13957
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