We are interested in utilizing theoretical, computational and simulational approaches to investigate the physical-chemical properties of biomacromolecules and low-dimensional nanomaterials. At present, we focus on: conformation statistics and molecular recognition of Intrinsically Disordered Proteins (IDPs); carrier mobility and electron-phonon-photon interaction in two-dimensional nano-materials; and applications of machine learning in chemistry. Our representative works include: (1) Revealed the origin of the kinetic advantage of IDPs, and proposed a concept of “ligand cloud”. (2) Propose a new theory to describe the intrinsic carrier mobility of Dirac cones, and has revealed various characteristics of 2D materials. We have published 170+ papers with 7000+ citations in SCI.