Dynamic Density Functional Theory of Multicomponent Cellular Membranes

We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be extended to include features such as the presence of proteins and membrane deformations. This framework represents a paradigm shift by enabling simulations that can access micron length-scales and time-scales on the order of seconds, all while maintaining near-fidelity to the underlying MD models. As an application, we consider membrane interactions with RAS, a potentially oncogenic protein. Simulation results are presented and verified with MD simulations, and implications of this new capability are discussed.