James Kindt of Emory University is supported by an award from the Theoretical and Computational Chemistry program to develop efficient computational methods to study the distributions of lipid mixtures. Conventional molecular dynamics (MD) methods converge far too slowly in these systems. These novel methods, which introduce Monte Carlo mutation steps into MD trajectories within the semi-grand canonical ensemble, also yield insight into mixing thermodynamics and phase equilibria. These methods are being applied to a variety of systems of increasing complexity.
The ultimate goal of the research is an increased understanding of the structure and function of biomembranes. Undergraduates are actively involved in these research project. Members of the Kindt research group produce short videos based on their simulations and upload them to You Tube and Teacher Tube. Software based on these new simulation methods have made available to the research community in the freely available Gromacs molecular dynamics package.
