A new paper from our group, co-authored with Parisa Fereidounpour and Kim Larsen, has been published in the Journal of Inclusion Phenomena and Macrocyclic Chemistry.

Steroid hormones are poorly water-soluble, and cyclodextrins are widely used to improve their solubility and bioavailability in drug formulations. Accurate computational prediction of the free energy of binding for cyclodextrin–steroid inclusion complexes is therefore valuable: it enables low-cost, high-throughput screening before committing to synthesis or formulation work.

In this study, Fereidounpour, Steinmann and Larsen combine phase solubility experiments with molecular dynamics simulations to assess how reliably current simulation protocols can predict binding free energies for these host–guest systems. The work contributes to the ongoing effort to establish what level of computational treatment is required for predictive accuracy in cyclodextrin inclusion complex chemistry — a question that remains open as the field lags behind protein modelling in methodological maturity.