Directory profile for Dr. Mingfei Zhao

Dr. Zhao’s research combines multiscale simulation and data-driven design to understand how molecular sequence, chemistry, and interfacial interactions govern the structure and function of biomolecules and soft materials. Her group develops and applies all-atom molecular dynamics, coarse-grained models, and colloidal simulations to connect molecular interactions with assembly pathways and material properties.

Her research encompasses sequence-defined systems, including peptoids, peptides, and proteins, as well as their interactions with membranes, nanoparticles, and other molecular targets. Working closely with experimental collaborators, her group pursues three interconnected directions:

• Biomolecular interactions and therapeutic design: Understanding how molecular sequence and organization control membrane activity, protein binding, and biological function to guide the design of selective therapeutics.
• Selective binding and molecular separation: Identifying mechanisms of molecular recognition and developing functional materials for molecular capture and other separation applications.
• Self-assembly and interfacial materials: Establishing relationships among molecular chemistry, assembly pathways, and material properties in biomolecular assemblies, polymer-grafted nanoparticles, and colloidal systems.

Across these directions, her group integrates molecular modeling, interpretable machine learning, and experimental validation to establish predictive design principles for functional materials with biomedical, environmental, and manufacturing applications.