Sfoglia per Autore
A new inactive conformation of SARS-CoV-2 main protease
2022 Fornasier, Emanuele; Macchia, Maria Ludovica; Giachin, Gabriele; Sosic, Alice; Pavan, Matteo; Sturlese, Mattia; Salata, Cristiano; Moro, Stefano; Gatto, Barbara; Bellanda, Massimo; Battistutta, Roberto
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation
2022 El Khoury, Léa; Jing, Zhifeng; Cuzzolin, Alberto; Deplano, Alessandro; Loco, Daniele; Sattarov, Boris; Hédin, Florent; Wendeborn, Sebastian; Ho, Chris; El Ahdab, Dina; Jaffrelot-Inizan, Theo; Sturlese, M; Sosic, Alice; Volpiana, Martina; Lugato, Angela; Barone, Marco; Gatto, Barbara; Macchia, Maria Ludovica.; Bellanda, M; Battistutta, Roberto; Salata, Cristiano; Kondratov, Ivan; Iminov, Rustan; Khairulin, Andrii; Mykhalonok, Yaroslav; Pochepko, Anton; Chashka-Ratushnyi, Volodymyr; Kos, Iaroslava; Moro, Stefano; Montes, Matthieu; Ren, Pengyu; Ponder, Jay W.; Lagardère, Louis; Piquemal, Jean-Philip; Sabbadin, Davide
Investigating RNA-protein recognition mechanisms through supervised molecular dynamics (SuMD) simulations
2022 Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Computational Strategies to Identify New Drug Candidates against Neuroinflammation
2022 Pavan, Matteo; Bassani, Davide; Bolcato, Giovanni; Bissaro, Maicol; Sturlese, Mattia; Moro, Stefano
Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics
2021 Hassankalhori, Mahdi; Bolcato, Giovanni; Bissaro, Maicol; Sturlese, Mattia; Moro, Stefano
Comparative molecular dynamics investigation of the electromotile hearing protein prestin
2021 Abrusci, G.; Tarenzi, T.; Sturlese, M.; Giachin, G.; Battistutta, R.; Lattanzi, G.
HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR
2021 Ferrari, Francesca; Bissaro, Maicol; Fabbian, Simone; De Almeida Roger, Jessica; Mammi, Stefano; Moro, Stefano; Bellanda, Massimo; Sturlese, Mattia
Pyridazinones containing dithiocarbamoyl moieties as a new class of selective MAO-B inhibitors
2021 Besada, P.; Vina, D.; Costas, T.; Costas-Lago, M. C.; Vila, N.; Torres-Teran, I.; Sturlese, M.; Moro, S.; Teran, C.
A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1 delta
2021 Bolcato, Giovanni; Cescon, Eleonora; Pavan, Matteo; Bissaro, Maicol; Bassani, Davide; Federico, Stephanie; Spalluto, Giampiero; Sturlese, Mattia; Moro, Stefano
Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332
2021 Pavan, Matteo; Bolcato, Giovanni; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations
2021 Bissaro, Maicol; Bolcato, Giovanni; Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Comparing fragment binding posesprediction using HSP90 as a key study: When bound water makes the difference
2020 Bolcato, G.; Bissaro, M.; Sturlese, M.; Moro, S.
New insights into key determinants for adenosine 1 receptor antagonists selectivity using supervised molecular dynamics simulations
2020 Bolcato, G.; Bissaro, M.; Deganutti, G.; Sturlese, M.; Moro, S.
Novel coumarin-pyridazine hybrids as selective MAO-B inhibitors for the Parkinson’s disease therapy
2020 Rodríguez-Enríquez, Fernanda; Carmen Costas-Lago, María; Besada, Pedro; Alonso-Pena, Miguel; Torres-Terán, Iria; Viña, Dolores; Angel Fontenla, José; Sturlese, Mattia; Moro, Stefano; Quezada, Elias; Terán, Carmen
Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules?
2020 Bissaro, M.; Sturlese, M.; Moro, S.
Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δinhibitors
2020 Cescon, E.; Bolcato, G.; Federico, Stephanie; Bissaro, M.; Valentini, A.; Ferlin, M. G.; Spalluto, G.; Sturlese, M.; Moro, S.
Targeting G protein-coupled receptors with magnetic carbon nanotubes: The A3 adenosine receptor case
2020 Pineux, Florent; Federico, Stephanie; Klotz, Karl-Norbert; Kachler, Sonja; Michiels, Carine; Sturlese, Mattia; Prato, Maurizio; Spalluto, Giampiero; Moro, Stefano; Bonifazi, Davide
The rise of molecular simulations in fragment-based drug design (FBDD): an overview
2020 Bissaro, M.; Sturlese, M.; Moro, S.
A High-Throughput Screening Identifies MICU1 Targeting Compounds
2020 Di Marco, Giulia; Vallese, Francesca; Jourde, Benjamin; Bergsdorf, Christian; Sturlese, Mattia; De Mario, Agnese; Techer-Etienne, Valerie; Haasen, Dorothea; Oberhauser, Berndt; Schleeger, Simone; Minetti, Giulia; Moro, Stefano; Rizzuto, Rosario; De Stefani, Diego; Fornaro, Mara; Mammucari, Cristina
Design, synthesis, structural analysis and biochemical studies of stapled AIF(370-394) analogues as ligand of CypA
2020 Monti, Alessandra; Sturlese, Mattia; Caporale, Andrea; Roger, Jessica De Almeida; Mascanzoni, Fabiola; Ruvo, Menotti; Doti, Nunzianna
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