Mixing of atomistic solutes and coarse-grained water

Work by Mario Orsi and coworkers at QMUL. The ELBA coarse-grained water is a single-site “Lennard-Jones plus point dipole” model which can capture many fundamental properties of bulk liquid water and the water-vapor interface. The model can also be used to hydrate atomistic solutes, including small organic molecules and proteins; importantly, the ELBA water force field is shown to be directly compatible with common atomistic force fields.

The images show a sketch of the coarse-graining strategy, a vapor-liquid phase diagram, and snapshots of simulations of atomistic proteins hydrated by ELBA water.