We are interested in utilizing theoretical approaches and simulation tools to investigate the physical problems in biological and chemical systems. At present, we focus on protein folding (especially for Intrinsically Disordered Proteins (IDPs)), DNA disentanglement, and Kinetics speeding-up algorithm. We also do first-principles calculations on graphene.
- National Natural Science Foundation of China, "Computational study on the carrier mobility in graphene-related systems";
- National Key Basic Research Programof China (973 Project), "Computational biology studies based on protein structures and interactions".
- Yugang Zhang, Huaiqing Cao, and Zhirong Liu*. Binding cavities and druggability of intrinsically disordered proteins. Protein Sci. 24, 688 (2015). (Cover paper)
- Zhirong Liu* and Yongqi Huang. Advantages of proteins being disordered. Protein. Sci. 23, 539 (2014). (Invited review)
- Fan Jin, Chen Yu, Luhua Lai*, and Zhirong Liu*. Ligand clouds around protein clouds: a scenario of ligand binding with intrinsically disordered proteins. PLoS Comput. Biol. 9, e1003249 (2013). (Cover paper)
- Jinying Wang, Ruiqi Zhao, Mingmei Yang, Zhongfan Liu*, and Zhirong Liu*. Inverse relationship between carrier mobility and band gap in graphene. J. Chem. Phys. 138, 084701 (2013).(Cover paper)
- Yongqi Huang, Huaiqing Cao, and Zhirong Liu*. Three-dimensional domain swapping in the protein structure space. Proteins: Struct. Funct. Bioinform. 80, 1610 (2012).