Lijiang Yang, Research Associate Professor

Team Member
Phone: 86-10-62752475
Office: RM 312, Founder Building, Chengfu Road #298, Beijing
B.S. in Physics, Nankai University, 1997

Ph.D in Physics, Nankai University, 2002

Honors and Awards

2017 Tanglixin Excellent Cultural Liaison Teacher Award (Peking University)
2017 Excellence in Moral Education (Peking University)
2016 Outstanding Labor Union Official (Peking University)
2016 Outstanding Military Training Instructor (Peking University)
2015 Best Poster Award (The 15th International Congress of Quantum Chemistry)


2003-2005 Postdoctoral Research Fellow, University of California, Irvine
2005-2009 Postdoctoral Research Fellow, Texas A&M University
2010-present Research Associate Professor, College of Chemistry and Molecular Engineering, Peking University


Director, Theorectical and Computational Chemistry Laboratory of CCME, Peking University
Grade Dean, 2019 Graduate Student of CCME, Peking University
Secretary, Committee on Biophysical Chemistry, Chinese Chemical Society
Grade Dean, 2015 Undergraduate Student of CCME, Peking University
Administrator, Public Computational Chemistry Laboratory of CCME, Peking University
Administrator, Public Computation Resources of BIOPIC, Peking University
Committee member, Labor Union of CCME, Peking University
Committee member, Laboratory Safty Management Committee of CCME, Peking University

Selected Publications

1. Zhao L-L, Cao T, Zhou Q-Y, Zhang X-H, Zhou* Y-L, Yang* L, Zhang X-X (2019) The Exploration of a New Stable G-Triplex DNA and Its Novel Function in Electrochemical Biosensing. Anal Chem 91(16):10731-10737.
2. Shao* Q, Yang* L, Zhu W (2019) Selective enhanced sampling in dihedral energy facilitates overcoming the dihedral energy increase in protein folding and accelerates the searching for protein native structure. Phys Chem Chem Phys 21(20):10423-10435.
3. Che X, Zhang J, Quan H, Yang* L, Gao* YQ (2018) CDNs-STING Interaction Mechanism Investigations and Instructions on Design of CDN-Derivatives. J Phys Chem B 122(6):1862-1868.
4. Ding B, Yang L, Mukherjee D, Chen J, Gao* YQ, Gai* F (2108) Microscopic Insight into the Protein Denaturation Action of Urea and Its Methyl Derivatives. J Phys Chem Lett 9(11):2933–2940.
5. Yang M, Yang L, Wang G, Zhou Y, Xie D, Li* S (2018) Combined Molecular Dynamics and Coordinate Driving Method for Automatic Reaction Pathway Search of Reactions in Solution. J Chem Theory Comput 14(11):5787-5796.
6. Zhang J, Zhang Z, Yang YI, Liu SR, Yang* LJ, Gao* YQ (2017) Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories. Acs Central Sci 3(5):407-414.
7. Kan ZG, Zhu Q, Yang* LJ, Huang ZX, Jin BB, Ma* J (2017) Polarization Effects on the Cellulose Dissolution in Ionic Liquids: Molecular Dynamics Simulations with Polarization Model and Integrated Tempering Enhanced Sampling Method. J Phys Chem B 121(17):4319.
8. Yang LJ & Gao* YQ (2016) Molecular Dynamic Simulations of the Effects of Trimethylamine-N-oxide/Urea Mixture on the Hydration of Single-Walled Carbon Nanotube Interiors. Acta Phys-Chim Sin 32(1):313-320.
9. Yang LJ, Zhang J, Che X, & Gao* YQ (2016) Simulation Studies of Protein and Small Molecule Interactions and Reaction. Method Enzymol 578:169-212.
10. Wang HB, Yang* LJ, & Niu* XG (2016) Conformation switching of AIM2 PYD domain revealed by NMR relaxation and MD simulation. Biochemical and Biophysical Research Communications 473(2):636-641.
11. Yang LJ, Liu C-W, Shao Q, Zhang J, & Gao* YQ (2015) From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events. Accounts Chem Res 48(4):947-955.
12. Wang P, Yang LJ, Gao* YQ, & Zhao* XS (2015) Accurate placement of substrate RNA by Gar1 in H/ACA RNA-guided pseudouridylation. Nucleic Acids Res 43(15):7207-7216. (co-first author)
13. Yin Y, Yang LJ, Zheng G, Gu C, Yi C, He C, Gao* YQ, Zhao XS (2014) Dynamics of spontaneous flipping of a mismatched base in DNA duplex. P Natl Acad Sci USA 111(22):8043-8048. (co-first author)
14. Wu T, Zhang R, Li H, Yang* LJ, & Zhuang* W (2014) Discriminating trpzip2 and trpzip4 peptides' folding landscape using the two-dimensional infrared spectroscopy: A simulation study. J Chem Phys 140(5).
15. Yang LJ, Fan Y, & Gao* YQ (2011) Differences of Cations and Anions: Their Hydration, Surface Adsorption, and Impact on Water Dynamics. J Phys Chem B 115(43):12456-12465.
16. Yang LJ & Gao* YQ (2010) Effects of Cosolvents on the Hydration of Carbon Nanotubes. Journal of the American Chemical Society 132(2):842-848.
17. Yang LJ & Gao* YQ (2009) A selective integrated tempering method. J Chem Phys 131(21).