Publications
						
					2025
								Das S., Raucci U., Trizio E., Kang P., Neves R.P., Ramos M.J., Parrinello M.
								A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis
								ACS Catalysis, vol. 15, (no. 11), pp. 9785-9792
								
							2025
								Visigalli A., Trizio E., Bonati L., Vidossich P., Parrinello M., De Vivo M.
								Coordinated Residue Motions at the Enzyme-Substrate Interface Promote DNA Translocation in Polymerases
								Journal of the American Chemical Society
								
							2025
								Parrinello M., Greed S.
								Discussions with a dignitary of molecular dynamics
								Nature Reviews Chemistry, vol. 9, (no. 9)
								
							2025
								Trizio E., Kang P., Parrinello M.
								Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
								Nature Computational Science
								
							2025
								Novelli P., Meanti G., Buigues P., Rosasco L., Parrinello M., Pontil M., Bonati L.
								Fast and Fourier Features for Transfer Learning of Interatomic Potentials
								npj Computational Materials
								
							
								
								
								    
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									Journal
								
								
							
						2025
								Tosello Gardini A., Raucci U., Parrinello M.
								Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride
								Nature Communications, vol. 16, (no. 1)
								
							2025
								Perego S., Purcel M., Baum Y., Chen S., Muller A.S., Parrinello M., Behrens M., Muhler M., Bonati L.
								No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition
								ACS Catalysis, vol. 15, pp. 16690-16702
								
							2025
								Tribello G.A., Bonomi M., Bussi G., Camilloni C., Armstrong B.I., Arsiccio A., Aureli S., Ballabio F., Bernetti M., Bonati L., Brookes S.G.H., Brotzakis Z.F., Capelli R., Ceriotti M., Chan K.-T., Cossio P., Dasetty S., Donadio D., Ensing B., Ferguson A.L., Fraux G., Gale J.D., Gervasio F.L., Giorgino T., Herringer N.S.M., Hocky G.M., Hoff S.E., Invernizzi M., Languin-Cattoen O., Leone V., Limongelli V., Lopez-Acevedo O., Marinelli F., Febrer Martinez P., Masetti M., Mehdi S., Michaelides A., Murtada M.H., Parrinello M., Piaggi P.M., Pietropaolo A., Pietrucci F., Pipolo S., Pritchard C., Raiteri P., Raniolo S., Rapetti D., Rizzi V., Rydzewski J., Salvalaglio M., Schran C., Seal A., Shayesteh Zadeh A., Silva T.F.D., Spiwok V., Stirnemann G., Sucerquia D., Tiwary P., Valsson O., Vendruscolo M., Voth G.A., White A.D., Wu J.
								PLUMED Tutorials: A collaborative, community-driven learning ecosystem
								Journal of Chemical Physics, vol. 162, (no. 9)
								
							2025
								Devergne T., Kostic V., Pontil M., Parrinello M.
								Slow dynamical modes from static averages
								Journal of Chemical Physics, vol. 162, (no. 12)
								
							2025
								Amaro R.E., Aqvist J., Bahar I., Battistini F., Bellaiche A., Beltran D., Biggin P.C., Bonomi M., Bowman G.R., Bryce R.A., Bussi G., Carloni P., Case D.A., Cavalli A., Chang C.-E.A., Cheatham T.E., Cheung M.S., Chipot C., Chong L.T., Choudhary P., Cisneros G.A., Clementi C., Collepardo-Guevara R., Coveney P., Covino R., Crawford T.D., Dal Peraro M., de Groot B.L., Delemotte L., De Vivo M., Essex J.W., Fraternali F., Gao J., Gelpi J.L., Gervasio F.L., Gonzalez-Nilo F.D., Grubmuller H., Guenza M.G., Guzman H.V., Harris S., Head-Gordon T., Hernandez R., Hospital A., Huang N., Huang X., Hummer G., Iglesias-Fernandez J., Jensen J.H., Jha S., Jiao W., Jorgensen W.L., Kamerlin S.C.L., Khalid S., Laughton C., Levitt M., Limongelli V., Lindahl E., Lindorff-Larsen K., Loverde S., Lundborg M., Luo Y.L., Luque F.J., Lynch C.I., MacKerell A.D., Magistrato A., Marrink S.J., Martin H., McCammon J.A., Merz K., Moliner V., Mulholland A.J., Murad S., Naganathan A.N., Nangia S., Noe F., Noy A., Olah J., O'Mara M.L., Ondrechen M.J., Onuchic J.N., Onufriev A., Osuna S., Palermo G., Panchenko A.R., Pantano S., Parish C., Parrinello M., Perez A., Perez-Acle T., Perilla J.R., Pettitt B.M., Pietropaolo A., Piquemal J.-P., Poma A.B., Praprotnik M., Ramos M.J., Ren P., Reuter N., Roitberg A., Rosta E., Rovira C., Roux B., Rothlisberger U., Sanbonmatsu K.Y., Schlick T., Shaytan A.K., Simmerling C., Smith J.C., Sugita Y., Swiderek K., Taiji M., Tao P., Tieleman D.P., Tikhonova I.G., Tirado-Rives J., Tunon I., van der Kamp M.W., van der Spoel D., Velankar S., Voth G.A., Wade R., Warshel A., Welborn V.V., Wetmore S.D., Wheeler T.J., Wong C.F., Yang L.-W., Zacharias M., Orozco M.
								The need to implement FAIR principles in biomolecular simulations
								Nature Methods, vol. 22, (no. 4), pp. 641-645
								
							2025
								Seal A., Perego S., Hennefarth M.R., Raucci U., Bonati L., Ferguson A.L., Parrinello M., Gagliardi L.
								Weighted active space protocol for multireference machine-learned potentials
								Proceedings of the National Academy of Sciences of the United States of America, vol. 122, (no. 38)
								
							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)