Free-energy predictions and absorption spectra calculations for supramolecular nanocarriers and their photoactive cargo.


We reconstructed the free-energy landscape for supramolecular nanoparticles of amphiphilic methacrylated-based co-polymers. Their self-assembly in aqueous solution and encapsulation of borondipyrromethene (BODIPY) derivatives were enforced through atomistic free-energy simulations. The BODIPY binding modes detected in each of the free-energy basins were… (More)
DOI: 10.1039/c7nr00839b


  • Presentations referencing similar topics