Molecular simulation of biosurfactants with relevance to food systems

The application of molecular modelling, and in particular all-atom and coarse grained molecular dynamics simulation, to the study of low molecular weight surfactants with relevance to food systems is reviewed. Two key aspects of surfactant behaviour-their ability to form micelles and their tendency to adsorb to fluid-fluid interfaces (air-water and oil-water) are covered. Since the modelling literature on synthetic amphiphilic surfactants is vast, and much of it not directly relevant to foods, the review concentrates on biosurfactants. Two particular topics are covered in detail: the behaviour of bile salts because of the importance of these in understanding food digestion; the behaviour of novel glycolipid and lipopeptide surfactants derived from microorganisms ( bacteria and yeast) due to their increasing importance as functional ingredients in consumer products including foods. (C) 2017 Elsevier Ltd. All rights reserved.