Publications
						
					2025
											Vidossich P., Manathunga M., Gotz A.W., Merz K.M., De Vivo M.
											Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase
											Journal of Chemical Information and Modeling
										2025
											Vuong L.M., Hachey S., Shiu J., Xie D.F., Salvador N., Brindani N., Bertozzi S.M., Summa M., Bertorelli R., Armirotti A., Pham R., Ku V.S.H., Limbekar S.D., Nguyen T., Choi B., Hughes C.C.W., De Vivo M., Ganesan A.K.
											CDC42-effector interaction inhibitors alter patterns of vessel arborization in skin and tumors in vivo
											iScience, vol. 28, (no. 7)
										
											
												Article
											
											
												Journal
											
											
										
									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
											Cersonsky R.K., Cheng B., De Vivo M., Tiwary P.
											Machine Learning and Statistical Mechanics: Shared Synergies for Next Generation of Chemical Theory and Computation
											Journal of Chemical Theory and Computation
										
											
												Editorial
											
											
												Journal
											
											
										
									2025
											Raghavan B., De Vivo M., Carloni P.
											Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations
											PLoS ONE, vol. 20, (no. 6 June)
										
											
												Article
											
											
												Journal
											
											
										
									2025
											Franco-Ulloa S., Cesari A., Zanoni G., Riccardi L., Wallace J., Mascitti B.B., Rastrelli F., Mancin F., De Vivo M.
											Rational design of gold nanoparticle-based chemosensors for detection of the tumor marker 3-methoxytyramine
											Chemical Science, vol. 16, (no. 15), pp. 6282-6289
										2025
											Zhao Y., Vidossich P., Forbush B., Ma J., Rinehart J., De Vivo M., Cao E.
											Structural basis for human NKCC1 inhibition by loop diuretic drugs
											EMBO Journal
										2025
											Brindani N., La Serra M.A., Ortega J.A., Arencibia J.M., Nigro M., Bertozzi S.M., Armirotti A., Borgogno M., Sissi C., De Vivo M.
											Tetrahydropyrido[4,3-d]pyrimidines as a new active scaffold for human topoisomerase II inhibitors
											Scientific Reports, vol. 15, (no. 1)
										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
										
											
												Note
											
											
												Journal
											
											
										
									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
											Figueroa Blanco D.R., Vidossich P., De Vivo M.
											Correct Nucleotide Selection Is Confined at the Binding Site of Polymerase Enzymes
											Journal of Chemical Information and Modeling
										
											
												Article
											
											
												Journal
											
											
										
									2024
											Brindani N., Vuong L.M., La Serra M.A., Salvador N., Menichetti A., Acquistapace I.M., Ortega J.A., Veronesi M., Bertozzi S.M., Summa M., Girotto S., Bertorelli R., Armirotti A., Ganesan A.K., De Vivo M.
											Discovery of CDC42 Inhibitors with a Favorable Pharmacokinetic Profile and Anticancer In Vivo Efficacy
											Journal of Medicinal Chemistry, vol. 67, (no. 12), pp. 10401-10424
										2024
											Gagliardi L., De Vivo M.
											JCTC Inaugural 2024 Early Career Advisory Board
											Journal of Chemical Theory and Computation
										
											
												Article
											
											
												Journal
											
											
										
									2024
											Muscat S., Martino G., Manigrasso J., Marcia M., De Vivo M.
											On the Power and Challenges of Atomistic Molecular Dynamics to Investigate RNA Molecules
											Journal of Chemical Theory and Computation
										
											
												Review
											
											
												Journal
											
											
										
									2024
											Silvestri I., Manigrasso J., Andreani A., Brindani N., Mas C., Reiser J., Vidossich P., Martino G., McCarthy A., De Vivo M., Marcia M.
											Targeting the conserved active site of splicing machines with specific and selective small molecule modulators
											Nature Communications, (no. 15), pp. 4980