Physics-based molecular modeling of biosurfactants

Physics-based molecular simulation is a potentially transformative tool in the field of biosurfactants. Years of research and software development have culminated in reliable and accessible techniques for applying simulation to a variety of research problems. Simulation tools can be used to probe a wide range of atomic-scale phenomena from single molecule conformational behavior to large scale aggregation in solution and at interfaces. In recent years, researchers are increasingly finding ways to incorporate insights from molecular simulation into biosurfactant research. In this review, we highlight recent advances in simulation of biosurfactants, with discussion centered on the role of all-atom and coarse-grained molecular dynamics as well as some discussion of quantum mechanics. We also offer perspective on the future of biosurfactant simulation where we consider ways to improve the practical usefulness of simulation results as well as the most effective way to leverage simulation for faster and truly novel innovation.