Academic Education and Professional Experience:
1992-1997: B. Sc. in Physics, Tsinghua University.
1997-2001: Ph.D. in Condensed Matter Physics, Tsinghua University.
2001-2002: Postdoctoral Guest Scientist, Max Planck Institute for Metals Research.
2002-2003: Visiting Scientist, Center for Advanced Study, Tsinghua University.
2003-2007: Postdoctor, Department of Biochemistry, University of Toronto.
2007-present: Associate Professor (07-15), Professor (15-), College of Chemistry and Molecular Engineering, Peking University.
Teaching courses:
Theoritical and computational chemistry (I): principles and applications of molecular modeling.
Biophysical Chemistry.
Statistical Thermodynamics.
Machine Learning and its Applications in Chemistry
Research Interests:
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.
Select publications:
- Zijian Wang and Zhirong Liu*. Novel piezoelectricity in two-dimensional metallic/semimetallic materials with out-of-plane polarization. J. Phys. Chem. Lett. 14, 7549 (2023).
- 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 (2021).
- Miao Yu, Yixin Chen, Zi-Le Wang, and Zhirong Liu*. Fluctuation correlations as major determinants of structure- and dynamics-driven allosteric effects. Phys. Chem. Chem. Phys. 21, 5200 (2019).
- Haifeng Lang, Shuqing Zhang, and Zhirong Liu*. Mobility anisotropy of two-dimensional semiconductors. Phys. Rev. B 94, 235306 (2016).
Fundings:
- National Natural Science Foundation of China, "Computational study on the interlayer charge and energy transfer in ultrathin two-dimensional heterostructures";
- National Key Basic Research Programof China (973 Project), "Computational biology studies based on protein structures and interactions".
