Test EASAL-UC on benchmark tasks for configurational entropy, free energy, binding affinity, and hot-spot residues

Test and evaluate EASAL-UC on benchmark datasets for Lennard-Jones clusters, ligand docking, and computational alanine scanning to assess its performance in computing configurational entropy, free energy, binding affinity, and hot-spot residue metrics.

Background

While EASAL-UC provides an efficient method for uniform Cartesian sampling and volume computation, its utility for downstream molecular modeling tasks needs validation.

The authors explicitly state that testing EASAL-UC on well-known benchmarks in soft-matter and biomolecular contexts remains to be done, marking a concrete next step toward demonstrating practical impact.