A Coarse Grain Methodology for Mimicking Specific Structured Fluids.

Progress in developing and deploying simplified molecular models for the simulation of phospholipid membranes and surfactant solutions will be presented. The overall approach involves using key information from experiment and atomistic simulations to construct these models for specific molecules. Initial studies suggest that simulations employing these models are a few orders of magnitude faster than those using the corresponding atomistic models, and yet reproduce and predict behavior of real systems. These simplified models in combination with other modeling approaches, including atomistic models, may prove to be quite powerful. The methodology is still a work in progress and will be critically discussed.
CCP5 2 November 2004