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

Abstract

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

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