2019-现在，北京未来基因诊断高精尖创新中心(ICG)，研究员

2013-现在，北京大学生物医学前沿创新中心(BIOPIC)，研究员

2010-现在，北京大学化学与分子工程学院，教授

2005-2010，美国德克萨斯A&M大学，助理教授

2002-2004，美国哈佛大学，博士后

2001-2002，美国加州理工学院，博士后

2001，加州理工学院，博士

1996，中国科学院化学研究所，硕士

1993，四川大学，学士

高毅勤课题组专注于系统性基础理论研究，在溶液理论、分子模拟方法发展、DNA和蛋白质结构形成的分子机理等方向做出了多项国际前沿的成果。课题组目前致力于两个方面的研究: (1）发展新一代分子模拟方法，结合深度学习，预测生物大分子的结构，理解生物体系中的构效关系，基于功能进行分子设计；（2）将计算生物学应用于高通量测序及高精度成像结果的分析和建模，从物理化学的角度理解生命过程。

2016，亚太理论与计算化学家协会Pople Medal

2014，创新人才推进计划中青年科技创新领军人才

2014，Promising Scientist Prize of CMOA

2014，日本化学会Distinguished Lectureship Award

2012， 教育部创新团队学术带头人

2011， 国家自然科学基金委，杰出青年基金

2006， Searle Scholar

2004， Camille and Henry Dreyfus New Faculty Award

2001， Milton and Francis Clauser Prize for the Best Doctoral Thesis, 美国加州理工学院优秀博士论文

2001， Herbert Newby McCoy Award

1. Manas Mondal, Lijiang Yang, Zhicheng Cai, Piya Patra, Yi Qin Gao*,A Perspective on the Molecular Simulation of DNA from Structural and Functional Aspects,Chem.sci, 2021, 12: 5390-5409.
2. Quan, H.; Yang, Y.; Liu, S. R.; Tian, H.; Xue, Y.; Gao, Y. Q., Chromatin structure changes during various processes from a DNA sequence view. Current Opinion in Structural Biology 2020, 62, 1-8.
3.  Wang, J. P.; Gao, H.; Yang, L. J.; Gao, Y. Q., Role of Engineered Iron-haem Enzyme in Reactivity and Stereoselectivity of Intermolecular Benzylic C-H Bond Amination. Acs Catal 2020, 10 (9), 5318-5327.
4. Zhang, J.; Lei, Y. K.; Yang, Y. I.; Gao, Y. Q., Deep learning for variational multiscale molecular modeling. J Chem Phys 2020, 153 (17).
5. Zhou, R.; Gao, Y. Q., Polymer models for the mechanisms of chromatin 3D folding: review and perspective. Phys Chem Chem Phys 2020, 22 (36), 20189-20201.
6. Lei, Y. K.; Zhang, J.; Zhang, Z.; Gao, Y. Q., Dynamic Electric Field Complicates Chemical Reactions in Solutions. Journal of Physical Chemistry Letters 2019, 10 (11), 2991-2997.
7. Mondal, M.; Bhattacharyya, D.; Gao, Y. Q., Structural properties and influence of solvent on the stability of telomeric four-stranded i-motif DNA. Phys Chem Chem Phys 2019, 21 (38), 21549-21560.
8. Qiao, Z. R.; Zhao, Y. H.; Gao, Y. Q., Ice Nucleation of Confined Monolayer Water Conforms to Classical Nucleation Theory. Journal of Physical Chemistry Letters 2019, 10 (11), 3115-3121.
9. Zeng, H.; Mondal, M.; Song, R. Y.; Zhang, J.; Xia, B.; Liu, M. H.; Zhu, C. X.; He, B.; Gao, Y. Q.; Yi, C. Q., Unnatural Cytosine Bases Recognized as Thymines by DNA Polymerases by the Formation of the Watson-Crick Geometry. Angew Chem Int Edit 2019, 58 (1), 130-133.
10. Zhang, J.; Lei, Y. K.; Che, X.; Zhang, Z.; Yang, Y. I.; Gao, Y. Q., Deep Representation Learning for Complex Free-Energy Landscapes. Journal of Physical Chemistry Letters 2019, 10 (18), 5571-5576.
11. Ding, B.; Yang, L. J.; Mukherjee, D.; Chen, J. X.; Gao, Y. Q.; Gai, F., Microscopic Insight into the Protein Denaturation Action of Urea and Its Methyl Derivatives. Journal of Physical Chemistry Letters 2018, 9 (11), 2933-2940.
12. Liu, S.; Zhang, L.; Quan, H.; Tian, H.; Meng, L.; Yang, L.; Feng, H.; Gao, Y. Q., From 1D sequence to 3D chromatin dynamics and cellular functions: a phase separation perspective. Nucleic Acids Res 2018, 46 (18), 9367-9383.
13. Mondal, M.; Yang, Y.; Yang, L.; Yang, W.; Gao, Y. Q., Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase. J Chem Theory Comput 2018.
14. Peng, J. B.; Cao, D. Y.; He, Z. L.; Guo, J.; Hapala, P.; Ma, R. Z.; Cheng, B. W.; Chen, J.; Xie, W. J.; Li, X. Z.; Jelinek, P.; Xu, L. M.; Gao, Y. Q.; Wang, E. G.; Jiang, Y., The effect of hydration number on the interfacial transport of sodium ions. Nature 2018, 557 (7707), 701-705.
15. Che, X.; Zhang, J.; Quan, H.; Yang, L. J.; Gao, Y. Q., CDNs-STING Interaction Mechanism Investigations and Instructions on Design of CDN-Derivatives. J Phys Chem B 2018, 122 (6), 1862-1868.
16. Che, X.; Du, X. X.; Cai, X. X.; Zhang, J.; Xie, W. J.; Long, Z. R.; Ye, Z. Y.; Zhang, H.; Yang, L. J.; Su, X. D.; Gao, Y. Q., Single Mutations Reshape the Structural Correlation Network of the DMXAA-Human STING Complex. J Phys Chem B 2017, 121 (9), 2073-2082.
17. Xie, W. J.; Meng, L.; Liu, S.; Zhang, L.; Cai, X.; Gao, Y. Q., Structural Modeling of Chromatin Integrates Genome Features and Reveals Chromosome Folding Principle. Sci Rep 2017, 7 (1), 2818.
18. Zhang, J.; Zhang, Z.; Yang, Y. I.; Liu, S. R.; Yang, L. J.; Gao, Y. Q., Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories. Acs Central Sci 2017, 3 (5), 407-414.
19. Zhang, L.; Gu, C.; Yang, L. J.; Tang, F. C.; Gao, Y. Q., The sequence preference of DNA methylation variation in mammalians. Plos One 2017, 12 (10).
20. Zhang, L.; Xie, W. J.; Liu, S. R.; Meng, L. M.; Gu, C.; Gao, Y. Q., DNA Methylation Landscape Reflects the Spatial Organization of Chromatin in Different Cells. Biophysical Journal 2017, 113 (7), 1395-1404.
21. Zhang, Q.; Chen, H. L.; Wu, T. M.; Jin, T.; Pan, Z. J.; Zheng, J. R.; Gao, Y. Q.; Zhuang, W., The opposite effects of sodium and potassium cations on water dynamics. Chem Sci 2017, 8 (2), 1429-1435.
22. Che, X.; Zhang, J.; Zhu, Y. Y.; Yang, L. J.; Quan, H.; Gao, Y. Q., Structural Flexibility and Conformation Features of Cyclic Dinucleotides in Aqueous Solutions. J Phys Chem B 2016, 120 (10), 2670-2680.
23. He, Z. Y.; Xie, W. J.; Liu, Z. Q.; Liu, G. M.; Wang, Z. W.; Gao, Y. Q.; Wang, J. J., Tuning ice nucleation with counterions on polyelectrolyte brush surfaces. Science Advances 2016, 2 (6), e1600345-7.
24.  Jin, J. S.; Lian, T. F.; Gu, C.; Yu, K.; Gao, Y. Q.; Su, X. D., The effects of cytosine methylation on general transcription factors. Sci Rep-Uk 2016, 6, 29119.
25. Zhu, C. X.; Lu, L. M.; Zhang, J.; Yue, Z. W.; Song, J. H.; Zong, S.; Liu, M. H.; Stovicek, O.; Gao, Y. Q.; Yi, C. Q., Tautomerization-dependent recognition and excision of oxidation damage in base-excision DNA repair. P Natl Acad Sci USA 2016, 113 (28), 7792-7797.
26. Wang, P.; Yang, L.; Gao, Y. Q.; Zhao, X. S., Accurate placement of substrate RNA by Gar1 in H/ACA RNA-guided pseudouridylation. Nucleic Acids Res 2015, 43 (15), 7207-7216.
27. Yang, L.; Liu, C.-W.; Shao, Q.; Zhang, J.; Gao, Y. Q., From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events. Accounts Chem Res 2015, 48 (4), 947-955.
28. Xie, W.; Liu, C.; Yang, L.; Gao, Y., On the molecular mechanism of ion specific Hofmeister series. Science China-Chemistry 2014, 57 (1), 36-47.
29. Yin, Y.; Yang, L.; Zheng, G.; Gu, C.; Yi, C.; He, C.; Gao, Y. Q.; Zhao, X. S., Dynamics of spontaneous flipping of a mismatched base in DNA duplex. P Natl Acad Sci USA 2014, 111 (22), 8043-8048.
30. Xie, W. J.; Gao, Y. Q., A Simple Theory for the Hofmeister Series. Journal of Physical Chemistry Letters 2013, 4 (24), 4247-4252.
31. Kim, S.; Brostroemer, E.; Xing, D.; Jin, J.; Chong, S.; Ge, H.; Wang, S.; Gu, C.; Yang, L.; Gao, Y. Q.; Su, X.-d.; Sun, Y.; Xie, X. S., Probing Allostery Through DNA. Science 2013, 339 (6121), 816-819.
32. Li, R.-Z.; Liu, C.-W.; Gao, Y. Q.; Jiang, H.; Xu, H.-G.; Zheng, W.-J., Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations. Journal of the American Chemical Society 2013, 135 (13), 5190-5199.
33. Yang, L.; Gao, Y. Q., Effects of Cosolvents on the Hydration of Carbon Nanotubes. Journal of the American Chemical Society 2010, 132 (2), 842-848.
34. Lund, L.; Fan, Y.; Shao, Q.; Gao, Y. Q.; Raushel, F. M., Carbamate Transport in Carbamoyl Phosphate Synthetase: A Theoretical and Experimental Investigation. Journal of the American Chemical Society 2010, 132 (11), 3870-3878.
35. Fan, Y.; Lund, L.; Shao, Q.; Gao, Y.-Q.; Raushel, F. M., A Combined Theoretical and Experimental Study of the Ammonia Tunnel in Carbamoyl Phosphate Synthetase. Journal of the American Chemical Society 2009, 131 (29), 10211-10219.
36. Gao, Y. Q.; Yang, L.; Fan, Y.; Shao, Q., Thermodynamics and kinetics simulations of multi-time-scale processes for complex systems. International Reviews in Physical Chemistry 2008, 27 (2), 201-227.
37. Fan, Y.; Gao, Y. Q., A DFT study on the mechanism of phosphodiester cleavage mediated by monozinc complexes. Journal of the American Chemical Society 2007, 129 (4), 905-913.
38. Shao, Q.; Gao, Y. Q., On the hand-over-hand mechanism of kinesin. P Natl Acad Sci USA 2006, 103 (21), 8072-8077.
39. Gao, Y. Q.; Yang, W.; Karplus, M., A structure-based model for the synthesis and hydrolysis of ATP by F-1-ATPase. Cell 2005, 123 (2), 195-205.
40. Gao, Y. Q.; Yang, W.; Marcus, R. A.; Karplus, M., A model for the cooperative free energy transduction and kinetics of ATP hydrolysis by F-1-ATPase. P Natl Acad Sci USA 2003, 100 (20), 11339-11344.
41. Gao, Y. Q.; Marcus, R. A., Strange and unconventional isotope effects in ozone formation. Science 2001, 293 (5528), 259-263.