Joe Cruz, Samrat Lohar, Helmut Carter, Steven Ramsey, Daniel R. Roe, Michael K. Gilson, Tom Kurtzman. “Atomic decomposition and mapping of solute thermodynamics.” ChemRxiv (2026). https://doi.org/10.26434/chemrxiv.15008034/v1

Eligible analytical characterization data were not found in the main paper. The work presents statistical-mechanical theory and software, validates a numerical entropy estimator with synthetic Gaussian samples, and applies molecular-dynamics energy and entropy mapping to a ligand–protein system prepared from a published Protein Data Bank structure; these are computational results rather than source-owned physical measurements. No separate Supporting Information file was available on the ChemRxiv article page when acquired