About Prof. Liu's group
MoreWe 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 includ...
Selected Publications
More- 1. Xiaohui Wang, Bin Chong, Zhaoxi Sun, Hao Ruan, Yingguang Yang, Pengbo Song, and Zhirong Liu*. More is simpler: decomposition of ligand-binding affinity for proteins being disordered. Protein Sci. 31, e4375 (2022).
- Bin Chong, Yingguang Yang, Zi-Le Wang, Han Xing, and Zhirong Liu*. Reinforcement learning to boost molecular docking upon protein conformational ensemble. Phys. Chem. Chem. Phys. 23, 6800 (...