Adding explicit solvation to efficient simulations of crowded protein solutions

Abstract

Biomolecules in the intracellular medium encounter a large variety of surfaces and interfaces that exert net attractive or repulsive forces. Repulsive interactions result in volume-exclusion and molecular crowding effects, which depend on the size and concentration of particles and tend to stabilize compact molecular structures and complexes. However, the consequences of attractive interactions are more difficult to generalize. Specific binding and molecular recognition events compete with abundant non-specific binding to other biomolecules and membranes.