IIT Publications Search

Publications
2024
Gagliardi L., De Vivo M.
JCTC Inaugural 2024 Early Career Advisory Board
Journal of Chemical Theory and Computation
Article Journal
2023
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
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)
Article Journal
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
Article Journal
2023
Savardi A., Patricelli Malizia A., De Vivo M., Cancedda L., Borgogno M.
Preclinical Development of the Na-K-2Cl Co-transporter-1 (NKCC1) Inhibitor ARN23746 for the Treatment of Neurodevelopmental Disorders
ACS Pharmacology and Translational Science, vol. 6, (no. 1), pp. 1-11
Article Journal
2022
Geronimo I., De Vivo M.
Alchemical Free-Energy Calculations of Watson-Crick and Hoogsteen Base Pairing Interconversion in DNA
Journal of Chemical Theory and Computation, vol. 18, (no. 11), pp. 6966-6973
2022
La Serra M.A., Vidossich P., Acquistapace I., Ganesan A.K., De Vivo M.
Alchemical Free Energy Calculations to Investigate Protein-Protein Interactions: the Case of the CDC42/PAK1 Complex
Journal of Chemical Information and Modeling, vol. 62, (no. 12), pp. 3023-3033
2022
Colini Baldeschi A., Zattoni M., Vanni S., Nikolic L., Ferracin C., La Sala G., Summa M., Bertorelli R., Bertozzi S.M., Giachin G., Carloni P., Bolognesi M.L., De Vivo M., Legname G.
Innovative Non-PrP-Targeted Drug Strategy Designed to Enhance Prion Clearance
Journal of Medicinal Chemistry, vol. 65, (no. 13), pp. 8998-9010
2022
De Vivo M.
JCTC: In Pursuit of Excellence
Journal of Chemical Theory and Computation
Editorial Journal
2022
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

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