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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

G. Rossetti

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2 papers indexed here

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Open access Sep 2026

Membrane Lipids and Water Shape the Unbinding Kinetics of ZM241385 from Human Adenosine A2A Receptor Variants

This work uncovers a solvent-mediated mechanism of ligand dissociation from an important pharmaceutical target, the adenosine receptor A2A, and identifies receptor–lipid interactions along the dissociation pathway as a potential target for rationally tuning drug kinetics.

Marta Devodier, Davide Mandelli, G. Rossetti et al. · 0 citations
Open access Sep 2026

Structural determinants of Mac1 inhibition: Lessons from ligand binding patterns.

This study comprehensively analyzes how various inhibitors bind to the SARS-CoV-2 macrodomain Mac1, a key protein implicated in hampering the host's immune response following viral infection. In this study we used volume-based metadynamics simulations to investigate the binding mechanisms of ADP-ribose and two Mac1 inh...

Verena Weber, Sarah Knapp, Patricia Korn et al. · 0 citations

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