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MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.
Vistoli G, Manelfi C, Talarico C, Fava A, Warshel A, Tetko IV, Apostolov R, Ye Y, Latini C, Ficarelli F, Palermo G, Gadioli D, Vitali E, Varriale G, Pisapia V, Scaturro M, Coletti S, Gregori D, Gruffat D, Leija E, Hessenauer S, Delbianco A, Allegretti M, Beccari AR. Vistoli G, et al. Among authors: beccari ar. Expert Opin Drug Discov. 2023 Jul-Dec;18(8):821-833. doi: 10.1080/17460441.2023.2221025. Epub 2023 Jul 10. Expert Opin Drug Discov. 2023. PMID: 37424369 Free article.
A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0.
Gervasoni S, Vistoli G, Talarico C, Manelfi C, Beccari AR, Studer G, Tauriello G, Waterhouse AM, Schwede T, Pedretti A. Gervasoni S, et al. Among authors: beccari ar. Int J Mol Sci. 2020 Jul 21;21(14):5152. doi: 10.3390/ijms21145152. Int J Mol Sci. 2020. PMID: 32708196 Free PMC article.
Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.
Grottesi A, Bešker N, Emerson A, Manelfi C, Beccari AR, Frigerio F, Lindahl E, Cerchia C, Talarico C. Grottesi A, et al. Among authors: beccari ar. Int J Mol Sci. 2020 Jul 28;21(15):5346. doi: 10.3390/ijms21155346. Int J Mol Sci. 2020. PMID: 32731361 Free PMC article.
Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects.
Gemei M, Talarico C, Brandolini L, Manelfi C, Za L, Bovolenta S, Liberati C, Vecchio LD, Russo R, Cerchia C, Allegretti M, Beccari AR. Gemei M, et al. Among authors: beccari ar. Int J Mol Sci. 2020 Oct 16;21(20):7677. doi: 10.3390/ijms21207677. Int J Mol Sci. 2020. PMID: 33081372 Free PMC article.
54 results