Welcome to the \((M)^3\) (Multiscale Molecular Modeling, pronounced Cubic) Lab @ Xi’an Jiaotong Liverpool University! We are a theoretical and computational research group led by Dr. Zhenghao Wu (吴正浩). We use and develop tools such as molecular simulations, coarse-graining methods, statistical mechanical theories, and machine learning algorithms to study the behaviors of soft matter. We are particularly interested in polymers and biomolecules. The goal of our group is to understand, predict, and rationally design macromolecular materials to fight modern “Zombies” (energy, healthcare and sustainbility questions). To achieve these, we believe advancements in the following two areas are needed:

• To advance the multiscale simulation capabilities to understand and predict materials properties from molecular to continuum levels
• To develop intelligent approaches for materials-by-design of functional materials under normal and extreme conditions