Reintroducing explicit solvent to a solvent-free coarse-grained model.

A unique coarse-grained modeling scheme that combines a systematic, solvent-free multiscale coarse-graining algorithm for a complex macromolecule with an existing coarse-grained solvent model is proposed. We show that this procedure efficiently and reliably describes the interactions for complex macromolecules, using the specific example of dendrimers binding phenanthrenes in water. The experimentally measured binding capacity is predicted by the unique coarse-grained modeling approach; the conditions for this simulation are beyond what could be reasonably simulated with an all-atom molecular dynamics simulation.