Sfoglia per Autore
Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement
2023 Menin, Silvia; Pavan, Matteo; Salmaso, Veronica; Sturlese, Mattia; Moro, Stefano
Small-Molecule Inhibitor of Flaviviral NS3-NS5 Interaction with Broad-Spectrum Activity and Efficacy In Vivo
2023 Celegato, M.; Sturlese, M.; Costa, V. V.; Trevisan, M.; Dias, A. S. L.; Passos, I. B. S.; Queiroz-Junior, C. M.; Messa, L.; Favaro, A.; Moro, S.; Teixeira, M. M.; Loregian, A.; Mercorelli, B.
Investigating RNA-protein recognition mechanisms through supervised molecular dynamics (SuMD) simulations
2022 Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Qualitative Estimation of Protein-Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations
2022 Pavan, M.; Menin, S.; Bassani, D.; Sturlese, M.; Moro, S.
Implementing a Scoring Function Based on Interaction Fingerprint for Autogrow4: Protein Kinase CK1δ as a Case Study
2022 Pavan, Matteo; Menin, Silvia; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
IDENTIFICATION OF NEW SARS-COV-2 MAIN PROTEASE INHIBITORS BY AN INTEGRATED IN-SILICO AND IN-VITRO STRATEGY
2022 Salata, C.; Mirandola, M.; Salaris, C.; Macchia, M. L.; Fornasier, E.; Pavan, M.; Giachin, G.; Sosic, A.; Sturlese, M.; Bellanda, M.; Battistutta, R.; Moro, S.; Gatto, B.
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
Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?
2022 Bolcato, Giovanni; Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
The Multifaceted Role of GPCRs in Amyotrophic Lateral Sclerosis: A New Therapeutic Perspective?
2022 Bassani, Davide; Pavan, Matteo; Federico, Stephanie; Spalluto, Giampiero; Sturlese, Mattia; Moro, Stefano
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
From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?
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
Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking {GPCR} Antagonists?
2022 Bassani, Davide; Pavan, Matteo; Sturlese, Mattia; Moro, Stefano
CG7630 is the Drosophila melanogaster homolog of the cytochrome c oxidase subunit COX7B
2022 Brischigliaro, Michele; Cabrera-Orefice, Alfredo; Sturlese, Mattia; Elurbe, Dei M; Frigo, Elena; Fernandez-Vizarra, Erika; Moro, Stefano; Huynen, Martijn A; Arnold, Susanne; Viscomi, Carlo; Zeviani, Massimo
Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?
2022 Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
G-quadruplexes formation within the promoter of TEAD4 oncogene and their interaction with Vimentin
2022 Cozzaglio, Marta; Ceschi, Silvia; Groaz, Elisabetta; Sturlese, Mattia; Sissi, Claudia
Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro
2022 Bassani, Davide; Pavan, Matteo; Bolcato, Giovanni; Sturlese, Mattia; Moro, Stefano
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.
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
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
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