The Third Way - Molecular Simulation in the Study of Biological Colloids

Computer simulation has been termed the “third-way” by some researchers. Simulations sit between experimental and ab-initio theoretical approaches helping to bridge the gap between the two. Simulation is particularly well suited to the study of colloidal systems, both at the nano- and meso-scale. However, with the emergence of user-friendly molecular simulation packages, it has in some ways become too easy to carry out a simulation. Often simulation studies are done without consideration of the limitations and assumptions that underpin the methodology, allowing for the possibility of artefacts. In this talk, I will take you through the setup and execution of a molecular dynamics simulation. The application of the methodology to a range of biological colloids will be illustrated using several case studies, including the adsorption of proteins to air-water, oil-water and lipid-membrane interfaces, surface adsorption of biosurfactants and their phase behaviour, self-association of hydro- and organo/oleo-gelators for the structuring of edible oils and the structure of solid lipid nanoparticles for drug delivery.