Molecular Articulation in Response to Interactive Atomic Forces in Docker. Molecular docking aids in the design of materials supporting the current and future needs of the warfighter by simulating the real-world results of combining molecules. Potential uses for these materials range from personnel and optical system laser protection to holographic information displays. We anticipate this addition will improve the model's predictive capability by improving its overall fidelity.
Articulation also provides a basis for other extensions.
These extensions include thermal effects and computation of barrier energy along a reaction path.