Zhirong Liu

Associate professor of Physical Chemistry, Peking University

Molecular Modeling Group

Tel: 86-10-62752541
Fax: +86-10-62759595
Email: LiuZhiRong@pku.edu.cn

 Academic Experiences:
   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, College of Chemistry and Molecular Engineering, Peking University

   Theoritical and computational chemistry (I): principles and applications of molecular modeling (01016060);
   Biophysical Chemistry (01019030, Coordinator: Prof. Luhua Lai)


 Research Interests:
   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.



  1. National Natural Science Foundation of China, "Computational study on the carrier mobility in graphene-related systems" (2014-2017);
  2. National Key Basic Research Programof China (973 Project), "Computational biology studies based on protein structures and interactions" (2009-2013).


 Selected publications:

  1. 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)
  2. 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)
  3. Zhirong Liu*, Jinying Wang and Jianlong Li. Dirac cones in two-dimensional systems: from hexagonal to square lattices. Phys. Chem. Chem. Phys. 15, 18855 (2013).
  4. Yongqi Huang, Huaiqing Cao, and Zhirong Liu*. Three-dimensional domain swapping in the protein structure space. Proteins: Struct. Funct. Bioinform. 80, 1610 (2012).
  5. Hue Sun Chan, Zhuqing Zhang, Stefan Wallin, and Zhirong Liu. Cooperativity, local-nonlocal coupling, and nonnative interactions: principles of protein folding from coarse-grained models. Annu. Rev. Phys. Chem. 62, 301 (2011).
  6. Yang Li, Xiaowei Jiang, Zhongfan Liu, and Zhirong Liu*. Strain effects in graphene and graphene nanoribbons: the underlying mechanism. Nano Res. 3, 545 (2010).
  7. Yongqi Huang and Zhirong Liu*. Kinetic advantage of intrinsically disordered proteins in coupled folding-binding process: a critical assessment of the “fly-casting” mechanism. J. Mol. Biol. 393, 1143 (2009).
  8. Zhirong Liu and Hue Sun Chan. Desolvation is a likely origin of robust enthalpic barriers to protein folding. J. Mol. Biol. 349, 872 (2005).
  9. Zhi-Rong Liu, Jian Wu, and Wenhui Duan. Electronic-structure theory of crystalline insulators under a homogeneous electric field. Phys. Rev. B 69, 85117 (2004).
    [More Publications...]


[group members ]  [collaborators]
   [link to Institute of Physical Chemistry ]   [link to Center for Theoretical Biology]


(Updated 2013.11.9)