Proteins play many critical roles by interacting with other proteins, nucleic acids, and organic molecules. The disruption or deregulation of their interactions often leads to disease. Understanding protein structures and interactions can facilitate a mechanistic understanding of their function and provide a tractable way of modulating interactions for disease treatment. Our group will develop artificial intelligence-based computational methods for 1) biomolecular modeling to reveal interactions between biomolecules in both molecular and cellular level, and 2) design of interaction modulators as potential biomolecular therapeutics. The outcomes will lead to a deeper understanding of structural mechanisms for biomolecular interactions and their functions, and provide an efficient way to design novel therapeutics targeting disease-related biomolecular interactions.