Exscalate4CoV: Innovative High Performing Computing (HPC) Strategies to Tackle Pandemic Crisis
Beccari, Andrea R., Vistoli, Giulio
Published in International journal of molecular sciences (01.10.2022)
Published in International journal of molecular sciences (01.10.2022)
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Journal Article
MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database
Mazzolari, Angelica, Perazzoni, Pietro, Sabato, Emanuela, Lunghini, Filippo, Beccari, Andrea R, Vistoli, Giulio, Pedretti, Alessandro
Published in International journal of molecular sciences (01.07.2023)
Published in International journal of molecular sciences (01.07.2023)
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X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease
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-Doyle, Joanna J, 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
Published in Science (07.05.2021)
Published in Science (07.05.2021)
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Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations
Grottesi, Alessandro, Bešker, Neva, Emerson, Andrew, Manelfi, Candida, Beccari, Andrea R, Frigerio, Francesco, Lindahl, Erik, Cerchia, Carmen, Talarico, Carmine
Published in International journal of molecular sciences (28.07.2020)
Published in International journal of molecular sciences (28.07.2020)
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Auto-regulation of Secretory Flux by Sensing and Responding to the Folded Cargo Protein Load in the Endoplasmic Reticulum
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
Published in Cell (07.03.2019)
Published in Cell (07.03.2019)
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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
Gervasoni, Silvia, Manelfi, Candida, Adobati, Sara, Talarico, Carmine, Biswas, Akash Deep, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R
Published in International journal of molecular sciences (29.12.2023)
Published in International journal of molecular sciences (29.12.2023)
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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
Gervasoni, Silvia, Vistoli, Giulio, Talarico, Carmine, Manelfi, Candida, Beccari, Andrea R, Studer, Gabriel, Tauriello, Gerardo, Waterhouse, Andrew Mark, Schwede, Torsten, Pedretti, Alessandro
Published in International journal of molecular sciences (21.07.2020)
Published in International journal of molecular sciences (21.07.2020)
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PKD-dependent PARP12-catalyzed mono-ADP-ribosylation of Golgin-97 is required for E-cadherin transport from Golgi to plasma membrane
Grimaldi, Giovanna, Filograna, Angela, Schembri, Laura, Lo Monte, Matteo, Di Martino, Rosaria, Pirozzi, Marinella, Spano, Daniela, Beccari, Andrea R, Parashuraman, Seetharaman, Luini, Alberto, Valente, Carmen, Corda, Daniela
Published in Proceedings of the National Academy of Sciences - PNAS (04.01.2022)
Published in Proceedings of the National Academy of Sciences - PNAS (04.01.2022)
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Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel
Talarico, Carmine, Gervasoni, Silvia, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R
Published in International journal of molecular sciences (25.03.2020)
Published in International journal of molecular sciences (25.03.2020)
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Journal Article
Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel
Gervasoni, Silvia, Talarico, Carmine, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Published in International journal of molecular sciences (08.07.2022)
Published in International journal of molecular sciences (08.07.2022)
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Journal Article
Identification of Inhibitors of SARS-CoV‑2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen
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
Published in ACS pharmacology & translational science (11.06.2021)
Published in ACS pharmacology & translational science (11.06.2021)
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The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2
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
Published in International journal of molecular sciences (28.10.2022)
Published in International journal of molecular sciences (28.10.2022)
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Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins
Prandi, Ingrid Guarnetti, Mavian, Carla, Giombini, Emanuela, Gruber, Cesare E. M., Pietrucci, Daniele, Borocci, Stefano, Abid, Nabil, Beccari, Andrea R., Talarico, Carmine, Chillemi, Giovanni
Published in International journal of molecular sciences (01.08.2022)
Published in International journal of molecular sciences (01.08.2022)
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Journal Article
Natural Compounds Inhibit SARS-CoV‑2 nsp13 Unwinding and ATPase Enzyme Activities
Corona, Angela, Wycisk, Krzysztof, Talarico, Carmine, Manelfi, Candida, Milia, Jessica, Cannalire, Rolando, Esposito, Francesca, Gribbon, Philip, Zaliani, Andrea, Iaconis, Daniela, Beccari, Andrea R, Summa, Vincenzo, Nowotny, Marcin, Tramontano, Enzo
Published in ACS pharmacology & translational science (08.04.2022)
Published in ACS pharmacology & translational science (08.04.2022)
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LiGen: A High Performance Workflow for Chemistry Driven de Novo Design
Beccari, Andrea R, Cavazzoni, Carlo, Beato, Claudia, Costantino, Gabriele
Published in Journal of chemical information and modeling (24.06.2013)
Published in Journal of chemical information and modeling (24.06.2013)
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Journal Article
Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein
Borocci, Stefano, Cerchia, Carmen, Grottesi, Alessandro, Sanna, Nico, Prandi, Ingrid Guarnetti, Abid, Nabil, Beccari, Andrea R, Chillemi, Giovanni, Talarico, Carmine
Published in International journal of molecular sciences (22.05.2021)
Published in International journal of molecular sciences (22.05.2021)
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Journal Article
Drug repurposing screen to identify inhibitors of the RNA polymerase (nsp12) and helicase (nsp13) from SARS-CoV-2 replication and transcription complex
Kuzikov, Maria, Reinshagen, Jeanette, Wycisk, Krzysztof, Corona, Angela, Esposito, Francesca, Malune, Paolo, Manelfi, Candida, Iaconis, Daniela, Beccari, Andrea, Tramontano, Enzo, Nowotny, Marcin, Windshügel, Björn, Gribbon, Philip, Zaliani, Andrea
Published in Virus research (01.05.2024)
Published in Virus research (01.05.2024)
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