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