Scientists at Lawrence Livermore National Laboratory (LLNL)—a Department of Energy (DOE) national lab—have created a new theoretical model based on “Dynamic Density Functional Theory” (DDFT).

The model enables simulations that can access micron-level length scales and timescales spanning seconds. The model does this all while maintaining a resolution close to the current gold standard of molecular dynamics models. This work has helped LLNL scientists better understand the behavior of cancer-causing proteins.

Developed under the ongoing collaboration between NCI and DOE, the theoretical model allows more efficient molecular-level simulations of cell membranes and their lipid-protein interactions. The study shows that DDFT is the ideal framework for modeling multi-component cellular membranes as a scale by incorporating the underlying physics at the molecular scale in a rigorous and self-consistent way.

The LLNL scientists plan to improve the theoretical DDFT model with more accurate anisotropic protein interactions and membrane deformations.

The NCI-DOE Collaboration focuses on modeling cell membrane interactions with RAS, a protein with mutations connected to about 30% of human cancers. NCI and the National Nuclear Security Administration/Advanced Simulation & Computing program made this work possible.