Ab Initio Aperiodic Molecular Dynamics

Molecular dynamics is a task for understanding and predicting physicochemical property of real-world substances from the fundamental rule of physics. It provides solution from the first principle for various impactful problems, including developing new materials with desired properties, predicting stable conformations of a protein and subsequently its functionality, and simulating a binding process with other molecules and subsequently for designing new drugs.

Molecular dynamics simulation is a computational approach that simulates the movement of biomolecules in the cell environment with physical force fields. We make our MD research in three aspects: enhanced sampling in classic MD, ab initio molecular dynamics and the application of MD to study the important biological mechanisms and processes

The project focuses on several specific problems, including enhancing energy models and simulation models for scalability to protein-level large molecules, for generalizability across molecules, and for data-free training from the first principle of physics.