TRPM8 RECEPTOR ANTAGONISTS TRPM8 von MORICONI, Alessio A, LORENZI, Simone S, BOVOLENTA, Silvia S, BRANDOLINI, Laura L, LIBERATI, Chiara C, BECCARI, Andrea A, BIANCHINI, Gianluca G, ARAMINI, Andrea A

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Targeting SARS-CoV‑2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities von Cannalire, Rolando, Cerchia, Carmen, Beccari, Andrea R, Di Leva, Francesco Saverio, Summa, Vincenzo

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MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database von Mazzolari, Angelica, Perazzoni, Pietro, Sabato, Emanuela, Lunghini, Filippo, Beccari, Andrea R, Vistoli, Giulio, Pedretti, Alessandro

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Exscalate4CoV: Innovative High Performing Computing (HPC) Strategies to Tackle Pandemic Crisis von Beccari, Andrea R., Vistoli, Giulio

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SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells von Cannalire, Rolando, Stefanelli, Irina, Cerchia, Carmen, Beccari, Andrea R, Pelliccia, Sveva, Summa, Vincenzo

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Ensemble of structure and ligand-based classification models for hERG liability profiling von Vittorio, Serena, Lunghini, Filippo, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R

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X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease von Günther, Sebastian, Reinke, Patrick Y A, Fernández-García, Yaiza, Lieske, Julia, Lane, Thomas J, Ginn, Helen M, Koua, Faisal H M, Ehrt, Christiane, Ewert, Wiebke, Oberthuer, Dominik, Yefanov, Oleksandr, Meier, Susanne, Lorenzen, Kristina, Krichel, Boris, Kopicki, Janine-Denise, Gelisio, Luca, Brehm, Wolfgang, Dunkel, Ilona, Seychell, Brandon, Gieseler, Henry, Norton-Baker, Brenna, Escudero-Pérez, Beatriz, Domaracky, Martin, Saouane, Sofiane, Tolstikova, Alexandra, White, Thomas A, Hänle, Anna, Groessler, Michael, Fleckenstein, Holger, Trost, Fabian, Galchenkova, Marina, Gevorkov, Yaroslav, Li, Chufeng, Awel, Salah, Peck, Ariana, Barthelmess, Miriam, Schlünzen, Frank, Lourdu Xavier, P, Werner, Nadine, Andaleeb, Hina, Ullah, Najeeb, Falke, Sven, Srinivasan, Vasundara, França, Bruno Alves, Schwinzer, Martin, Brognaro, Hévila, Rogers, Cromarte, Melo, Diogo, Zaitseva-Kinneberg, Joanna Irina, Knoska, Juraj, Peña-Murillo, Gisel E, Mashhour, Aida Rahmani, Hennicke, Vincent, Fischer, Pontus, Hakanpää, Johanna, Meyer, Jan, Gribbon, Philip, Ellinger, Bernhard, Kuzikov, Maria, Wolf, Markus, Beccari, Andrea R, Bourenkov, Gleb, von Stetten, David, Pompidor, Guillaume, Bento, Isabel, Panneerselvam, Saravanan, Karpics, Ivars, Schneider, Thomas R, Garcia-Alai, Maria Marta, Niebling, Stephan, Günther, Christian, Schmidt, Christina, Schubert, Robin, Han, Huijong, Boger, Juliane, Monteiro, Diana C F, Zhang, Linlin, Sun, Xinyuanyuan, Pletzer-Zelgert, Jonathan, Wollenhaupt, Jan, Feiler, Christian G, Weiss, Manfred S, Schulz, Eike-Christian, Mehrabi, Pedram, Karničar, Katarina, Usenik, Aleksandra, Loboda, Jure, Tidow, Henning, Chari, Ashwin, Hilgenfeld, Rolf, Uetrecht, Charlotte, Cox, Russell, Zaliani, Andrea, Beck, Tobias, Rarey, Matthias, Günther, Stephan, Turk, Dusan, Hinrichs, Winfried, Chapman, Henry N, Pearson, Arwen R

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Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations von Grottesi, Alessandro, Bešker, Neva, Emerson, Andrew, Manelfi, Candida, Beccari, Andrea R, Frigerio, Francesco, Lindahl, Erik, Cerchia, Carmen, Talarico, Carmine

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Identification of Inhibitors of SARS-CoV‑2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen von Kuzikov, Maria, Costanzi, Elisa, Reinshagen, Jeanette, Esposito, Francesca, Vangeel, Laura, Wolf, Markus, Ellinger, Bernhard, Claussen, Carsten, Geisslinger, Gerd, Corona, Angela, Iaconis, Daniela, Talarico, Carmine, Manelfi, Candida, Cannalire, Rolando, Rossetti, Giulia, Gossen, Jonas, Albani, Simone, Musiani, Francesco, Herzog, Katja, Ye, Yang, Giabbai, Barbara, Demitri, Nicola, Jochmans, Dirk, Jonghe, Steven De, Rymenants, Jasper, Summa, Vincenzo, Tramontano, Enzo, Beccari, Andrea R, Leyssen, Pieter, Storici, Paola, Neyts, Johan, Gribbon, Philip, Zaliani, Andrea

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Auto-regulation of Secretory Flux by Sensing and Responding to the Folded Cargo Protein Load in the Endoplasmic Reticulum von Subramanian, Advait, Capalbo, Anita, Iyengar, Namrata Ravi, Rizzo, Riccardo, di Campli, Antonella, Di Martino, Rosaria, Lo Monte, Matteo, Beccari, Andrea R., Yerudkar, Amol, del Vecchio, Carmen, Glielmo, Luigi, Turacchio, Gabriele, Pirozzi, Marinella, Kim, Sang Geon, Henklein, Petra, Cancino, Jorge, Parashuraman, Seetharaman, Diviani, Dario, Fanelli, Francesca, Sallese, Michele, Luini, Alberto

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Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative von Gervasoni, Silvia, Manelfi, Candida, Adobati, Sara, Talarico, Carmine, Biswas, Akash Deep, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R

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Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel von Talarico, Carmine, Gervasoni, Silvia, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R

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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 von Gervasoni, Silvia, Vistoli, Giulio, Talarico, Carmine, Manelfi, Candida, Beccari, Andrea R, Studer, Gabriel, Tauriello, Gerardo, Waterhouse, Andrew Mark, Schwede, Torsten, Pedretti, Alessandro

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PARP1-produced poly-ADP-ribose causes the PARP12 translocation to stress granules and impairment of Golgi complex functions von Catara, Giuliana, Grimaldi, Giovanna, Schembri, Laura, Spano, Daniela, Turacchio, Gabriele, Lo Monte, Matteo, Beccari, Andrea Rosario, Valente, Carmen, Corda, Daniela

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Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel von Gervasoni, Silvia, Talarico, Carmine, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.

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Orthodontic repositioning of a lingually positioned transmigrated mandibular canine von Scribante, Andrea, Beccari, Sergio, Beccari, Giovanna, Pascadopoli, Maurizio, Gandini, Paola, Sfondrini, Maria Francesca

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The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2 von Romeo, Isabella, Prandi, Ingrid Guarnetti, Giombini, Emanuela, Gruber, Cesare Ernesto Maria, Pietrucci, Daniele, Borocci, Stefano, Abid, Nabil, Fava, Anna, Beccari, Andrea R, Chillemi, Giovanni, Talarico, Carmine

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Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins von Prandi, Ingrid Guarnetti, Mavian, Carla, Giombini, Emanuela, Gruber, Cesare E. M., Pietrucci, Daniele, Borocci, Stefano, Abid, Nabil, Beccari, Andrea R., Talarico, Carmine, Chillemi, Giovanni

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Radiation and Thyroid Cancer von Albi, Elisabetta, Cataldi, Samuela, Lazzarini, Andrea, Codini, Michela, Beccari, Tommaso, Ambesi-Impiombato, Francesco Saverio, Curcio, Francesco

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A non-intrusive data-driven reduced order model for parametrized CFD-DEM numerical simulations von Hajisharifi, Arash, Romanò, Francesco, Girfoglio, Michele, Beccari, Andrea, Bonanni, Domenico, Rozza, Gianluigi

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