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
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
Article
Journal
2024
Gagliardi L., De Vivo M.
JCTC Inaugural 2024 Early Career Advisory Board
Journal of Chemical Theory and Computation
Article
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
Article
Journal
2024
Sarogni P., Brindani N., Zamborlin A., Gonnelli A., Menicagli M., Mapanao A.K., Munafo F., De Vivo M., Voliani V.
Tumor growth-arrest effect of tetrahydroquinazoline-derivative human topoisomerase II-alpha inhibitor in HPV-negative head and neck squamous cell carcinoma
Scientific Reports, vol. 14, (no. 1)
2023
La Sala G., Pfleger C., Kack H., Wissler L., Nevin P., Bohm K., Janet J.P., Schimpl M., Stubbs C.J., De Vivo M., Tyrchan C., Hogner A., Gohlke H., Frolov A.I.
Combining structural and coevolution information to unveil allosteric sites
Chemical Science, vol. 14, (no. 25), pp. 7057-7067
2023
Munafo F., Nigro M., Brindani N., Manigrasso J., Geronimo I., Ottonello G., Armirotti A., De Vivo M.
Computer-aided identification, synthesis, and biological evaluation of DNA polymerase η inhibitors for the treatment of cancer
European Journal of Medicinal Chemistry, vol. 248
Article
Journal
2023
Brindani N., Munafo F., Menichetti A., Donati E., Nigro M., Ottonello G., Armirotti A., De Vivo M.
Design, synthesis, docking, and biochemical characterization of non-nucleoside SARS-CoV-2 RdRp inhibitors
Bioorganic and Medicinal Chemistry, vol. 80
2023
Brindani N., Vuong L.M., Acquistapace I.M., La Serra M.A., Ortega J.A., Veronesi M., Bertozzi S.M., Summa M., Girotto S., Bertorelli R., Armirotti A., Ganesan A.K., De Vivo M.
Design, Synthesis, In Vitro and In Vivo Characterization of CDC42 GTPase Interaction Inhibitors for the Treatment of Cancer
Journal of Medicinal Chemistry, vol. 66, (no. 8), pp. 5981-6001
2023
Kouba T., Dubankova A., Drncova P., Donati E., Vidossich P., Speranzini V., Pflug A., Huchting J., Meier C., De Vivo M., Cusack S.
Direct observation of backtracking by influenza A and B polymerases upon consecutive incorporation of the nucleoside analog T1106
Cell Reports, vol. 42, (no. 1)
2023
Raghavan B., Paulikat M., Ahmad K., Callea L., Rizzi A., Ippoliti E., Mandelli D., Bonati L., De Vivo M., Carloni P.
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Journal of Chemical Information and Modeling, vol. 63, (no. 12), pp. 3647-3658
2023
Franco-Ulloa S., Cesari A., Riccardi L., De Biasi F., Rosa-Gastaldo D., Mancin F., De Vivo M., Rastrelli F.
Molecular Mechanisms Underlying Detection Sensitivity in Nanoparticle-Assisted NMR Chemosensing
Journal of Physical Chemistry Letters, vol. 14, (no. 30), pp. 6912-6918
2023
Franco-Ulloa S., Riccardi L., Rimembrana F., Grottin E., Pini M., De Vivo M.
NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution
Journal of Chemical Theory and Computation, vol. 19, (no. 5), pp. 1582-1591
2023
Geronimo I., Vidossich P., De Vivo M.
On the Role of Molecular Conformation of the 8-Oxoguanine Lesion in Damaged DNA Processing by Polymerases
Journal of Chemical Information and Modeling, vol. 63, (no. 5), pp. 1521-1528