Session

DescriptionThis minisymposium explores computational and experimental strategies to understand the biological and health impacts of chemical exposures and drug–biomolecule interactions, with particular emphasis on mechanisms underlying metabolic and signaling dysregulation. It brings together researchers working at the intersection of computational chemistry, biophysics, pharmacology, and molecular modeling to highlight cross-disciplinary advances and identify opportunities for integrative, digitally driven innovation. A central focus is the study of per- and polyfluoroalkyl substances (PFAS), which represent a global environmental crisis due to their extreme persistence and mobility. Beyond environmental contamination, PFAS are increasingly recognized as endocrine-disrupting chemicals that interfere with metabolic pathways and interact with nuclear and metabolic receptors implicated in diabetes and related disorders. The minisymposium also addresses advances in computational pharmacology and multiscale biomolecular dynamics, including molecular binding models for drug design and virtual screening, as well as quantitative prediction of binding free energies and kinetics. Talks will highlight multiscale frameworks combining coarse-grained models with enhanced-sampling techniques to capture long time-scale processes in large biosystems, with particular attention to GPCRs, transporters, kinases, and membrane receptors.