Thermodynamics and unbinding kinetics of A22 at multiple actin binding sites revealed by enhanced sampling simulations
Anuj Kumar, Debabrata Pramanik
This study uses enhanced sampling simulations to analyze A22-actin interactions, revealing binding affinities, residence times, and unbinding kinetics across multiple sites.
Journal of Chemical Information and Modeling · Sep 4, 2026Peer-reviewedBiophysics