College Introduction

The Institute for Advanced Study (IAS) has been established at Shenzhen University to provide both undergraduate and postgraduate education, focusing on interdisciplinary teaching and research. As a special platform at Shenzhen University, IAS seeks to

Postgraduate Course

Wenjin Li

Ph.D., Assistant Professor

Email: liwenjin(at)szu(dot)edu(dot)cn

Address:Room 341, Administration Building, Shenzhen University, Nanhai Avenue 3688, Nanshan District, 518060 Shenzhen, China



2012 CAS-MPG Partner Institute for Computational Biology, SIBS, CAS, Ph.D. in Computational Biology

2009.11-2010.10 Heidelberg Institute for Theoretical Studies, Visiting Ph.D. Student

2010.11-2011.12 Max-Plank-Institute for Biophysical Chemistry, Visiting Ph.D. Student

2004 Zhejiang University, B.E. in Bioengineering



2017.3-2017.6 Dalian Institute of Chemical Physics, CAS, Assistant Professor

2013.3-2016.12 The University of Illinois at Chicago, Postdoctoral Research Associate

2012.10-2013.2 Heidelberg Institute for Theoretical Studies, Postdoctoral Fellow



I seek to unveil and interpret the structure and function of proteins that are involved in cellular functions at the atomic level with molecular dynamics, in combination with the knowledge in statistical physics and quantum chemistry. My interests also lie in the development of computational approaches, such as enhanced sampling, free energy calculation and energy decomposition analysis. Such researches are of great potential application in protein engineering and drug discovery.



Li W, and Ma A. A Benchmark for Reaction Coordinates in the Transition Path Ensemble. J. Chem. Phys. 144(13), 134104 (2016).

Li W, and Ma A. Some Studies on Generalized Coordinate Sets for Polyatomic Molecules. J. Chem. Phys. 143 (22), 224103 (2015).

Li W, Edwards SA, Lu L, Kubar T, Patil SP, Grubmueller H, Groenhof G, and Graeter F. Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene. ChemPhysChem 14 (12), 2687-2697 (2013)

Li W, Rudack T, Gerwert K, Graeter F, and Schlitter J. Exploring the Multi-Dimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM Dynamics. J. Chem. Theor. Comput. 8 (10), 3596-3604 (2012)

Li W, and Graeter F. Atomistic Evidence of How Force Dynamically Regulates Thiol/Disulfide Exchange. J. Am. Chem. Soc. 132 (47), 16790-16795 (2010)

Li W, Lin K, Feng K, and Cai Y. Prediction of Protein Structural Classes Using Hybrid Properties. Molec. Divers. 12, 171-179 (2008)



Graeter F, and Li W. Transition Path Sampling with Quantum/Classical Mechanics for Reaction Rates. In: Kukol A (ed) Molecular Modelling of Proteins, 2nd edition. Springer, New York. 2015.