2 papers
physics.comp-ph2026
From populations to absolute binding affinities in molecular simulations: exact volumetric terms and practical estimators
Davide Mandelli, Emiliano Ippoliti, Charles Plate
We present a statistical-mechanics framework for computing equilibrium binding constants in the dilute limit. From first principles, we derive a general expression relating …
physics.comp-ph2025
Extreme scaling of the metadynamics of paths algorithm on the pre-exascale JUWELS Booster supercomputer
Nitin Malapally, Marta Devodier, Giulia Rossetti +2
Molecular dynamics (MD)-based path sampling algorithms are a very important class of methods used to study the energetics and kinetics of rare (bio)molecular events. They sample th…