Exscalate4CoV: Innovative High Performing Computing (HPC) Strategies to Tackle Pandemic Crisis

por Beccari, Andrea R., Vistoli, Giulio
Publicado 2022

Ensemble of structure and ligand-based classification models for hERG liability profiling

por Vittorio, Serena, Lunghini, Filippo, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Publicado 2023

ADPredict: ADP-ribosylation site prediction based on physicochemical and structural descriptors

por Lo Monte, Matteo, Manelfi, Candida, Gemei, Marica, Corda, Daniela, Beccari, Andrea Rosario
Publicado 2018

ProfhEX: AI-based platform for small molecules liability profiling

por Lunghini, Filippo, Fava, Anna, Pisapia, Vincenzo, Sacco, Francesco, Iaconis, Daniela, Beccari, Andrea Rosario
Publicado 2023

Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on the hTRPM8 Channel

por Talarico, Carmine, Gervasoni, Silvia, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Publicado 2020

SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells

por Cannalire, Rolando, Stefanelli, Irina, Cerchia, Carmen, Beccari, Andrea R., Pelliccia, Sveva, Summa, Vincenzo
Publicado 2020

Targeting SARS-CoV-2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities

por Cannalire, Rolando, Cerchia, Carmen, Beccari, Andrea R., Di Leva, Francesco Saverio, Summa, Vincenzo
Publicado 2020

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

por Gervasoni, Silvia, Talarico, Carmine, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Publicado 2022

MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database

por Mazzolari, Angelica, Perazzoni, Pietro, Sabato, Emanuela, Lunghini, Filippo, Beccari, Andrea R., Vistoli, Giulio, Pedretti, Alessandro
Publicado 2023

“Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool

por Manelfi, Candida, Gemei, Marica, Talarico, Carmine, Cerchia, Carmen, Fava, Anna, Lunghini, Filippo, Beccari, Andrea Rosario
Publicado 2021

Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations

por Vittorio, Serena, Manelfi, Candida, Gervasoni, Silvia, Beccari, Andrea R., Pedretti, Alessandro, Vistoli, Giulio, Talarico, Carmine
Publicado 2022

Structure of human TRPM8 channel

por Palchevskyi, Sergii, Czarnocki-Cieciura, Mariusz, Vistoli, Giulio, Gervasoni, Silvia, Nowak, Elżbieta, Beccari, Andrea R., Nowotny, Marcin, Talarico, Carmine
Publicado 2023

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

por Grottesi, Alessandro, Bešker, Neva, Emerson, Andrew, Manelfi, Candida, Beccari, Andrea R., Frigerio, Francesco, Lindahl, Erik, Cerchia, Carmen, Talarico, Carmine
Publicado 2020

PARP1-produced poly-ADP-ribose causes the PARP12 translocation to stress granules and impairment of Golgi complex functions

por Catara, Giuliana, Grimaldi, Giovanna, Schembri, Laura, Spano, Daniela, Turacchio, Gabriele, Lo Monte, Matteo, Beccari, Andrea Rosario, Valente, Carmen, Corda, Daniela
Publicado 2017

Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

por Borocci, Stefano, Cerchia, Carmen, Grottesi, Alessandro, Sanna, Nico, Prandi, Ingrid Guarnetti, Abid, Nabil, Beccari, Andrea R., Chillemi, Giovanni, Talarico, Carmine
Publicado 2021

Repurposing the estrogen receptor modulator raloxifene to treat SARS-CoV-2 infection

por Allegretti, Marcello, Cesta, Maria Candida, Zippoli, Mara, Beccari, Andrea, Talarico, Carmine, Mantelli, Flavio, Bucci, Enrico M., Scorzolini, Laura, Nicastri, Emanuele
Publicado 2021

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

por Gervasoni, Silvia, Vistoli, Giulio, Talarico, Carmine, Manelfi, Candida, Beccari, Andrea R., Studer, Gabriel, Tauriello, Gerardo, Waterhouse, Andrew Mark, Schwede, Torsten, Pedretti, Alessandro
Publicado 2020

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

por Manelfi, Candida, Gossen, Jonas, Gervasoni, Silvia, Talarico, Carmine, Albani, Simone, Philipp, Benjamin Joseph, Musiani, Francesco, Vistoli, Giulio, Rossetti, Giulia, Beccari, Andrea Rosario, Pedretti, Alessandro
Publicado 2021

Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins

por Prandi, Ingrid Guarnetti, Mavian, Carla, Giombini, Emanuela, Gruber, Cesare E. M., Pietrucci, Daniele, Borocci, Stefano, Abid, Nabil, Beccari, Andrea R., Talarico, Carmine, Chillemi, Giovanni
Publicado 2022

Binding Mode Exploration of B1 Receptor Antagonists’ by the Use of Molecular Dynamics and Docking Simulation—How Different Target Engagement Can Determine Different Biological Effe...

por Gemei, Marica, Talarico, Carmine, Brandolini, Laura, Manelfi, Candida, Za, Lorena, Bovolenta, Silvia, Liberati, Chiara, Del Vecchio, Luigi, Russo, Roberto, Cerchia, Carmen, Allegretti, Marcello, Beccari, Andrea Rosario
Publicado 2020