Author

Davide Mandelli

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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. · bioRxiv · 0 citations

Preprint Aug 2026

From populations to absolute binding affinities in molecular simulations: exact volumetric terms and practical estimators

We present a statistical-mechanics framework for computing equilibrium binding constants $K$ in the dilute limit. From first principles, we derive a general expression relating $K$ to the relative populations of the bound and unbound states. Its transparency has twofold advantage: it makes the origin of the unbound-sta...

Davide Mandelli, E. Ippoliti, C. Plate · 0 citations