Molecular Articulation in Response to Interactive Atomic Forces in Docker

摘要

Molecular docking aids in the design of materials supporting the current andfuture needs of the warfighter by simulating the real-world results of combining molecules. Specifically, it supports research and development in novel non-linear optical materials for laser-hardening and other advanced optical applications. Potential uses for these materials range from personnel and optical system laser protection to holographic information displays. DOCKER, our baseline docking system, minimizes the computational overhead of the simulation by modeling the molecules as rigid objects. Our research adds flexibility to the DOCKER model by articulating it in response to the interactive atomic forces. We anticipate this addition will improve the model's predictive capability by improving its overall fidelity. Articulation also provides a basis for other extensions, such as thermal effects and computation of barrier energy along a reaction path.