Contact：gaoyiqin@cpl.ac.cn
Education
1996-2001, California Institute of Technology, Chemistry, Ph.D
1993-1996, Institute of Chemistry, Chinese Academy of Sciences, Chemistry, M.S.
1989-1993, Sichuan University, Chemistry, B.S.
Academic Experience
2013-present PI, Biomedical Pioneering Innovation Center, Peking University
2010-present Changjiang Professor, College of Chemistry and Molecular Engineering, Peking University
2004-2010 Assistant Professor, Department of Chemistry, Texas A&M University
2002-2004 Postdoctoral Research Fellow, Harvard University
2001-2002 Postdoctoral Research Fellow, California Institute of Technology
Overview of Academic Research
1. Professor Yi Qin Gao is working in the fields of theoretical/computational chemistry and biophysical chemistry. His group has made several world-class achievements, such as the theory of aqueous solutions, methodology developments of molecular simulations, structure formation mechanisms of both DNA and protein. The most highlighted achievements worth to be mentioned include the theoretical answer to ozone’s weird isotope effect, the energy conversion molecular mechanism of protein motors, one of the most efficient enhanced sampling method, the theory explaining the effects of Hofmeister series for water/air surface tension and protein backbone solvation. He has published more than 160 research papers on scientific journals including the top ones such as Science, Nature, Cell, PNAS and JACS etc.
2. Gao group is now working on the simulation/theoretical studies of the following respects: (1) By establishing theoretical models, developing enhanced sampling methods combined with machine learning techniques, we try to predict the structure of bio-molecules and gain deeper insight to the relations between structures and biological functions. Furtherly, we also aim to perform function-oriented molecular design. (2) Based on high-throughput sequencing and high-precision imaging data, we conduct modeling and analysis through computational biology to understand biological processes from a perspective of physical chemistry.
Major Honor and Awards
Huawei Ascend MVP, 2016 Pople Medal (Asia-Pacific Association of Theoretical and Computational Chemists), 2014 Promising Scientist Award of CMOA, Distinguished Lecturer Award (Chemical Society of Japan)
Representative Research Achievements
1.Yu-Peng Huang, Yijie Xia, Lijiang Yang, Jiachen Wei, Yi Isaac Yang, Yi Qin Gao*. SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms. Chinese Journal of Chemistry, 2022, 40(1): 160-168.
2. Yue Xue, Ying Yang, Hao Tian, Hui Quan, Sirui Liu, Ling Zhang, Lu Yang, Haichuan Zhu, Hong Wu, Yi Qin Gao*. Computational characterization of domain-segregated 3D chromatin structure and segmented DNA methylation status in carcinogenesis. Molecular Oncology, 2022, 16(3): 699-716.
3. Maodong Li, Jun Zhang, Haiyang Niu, Yaokun Lei, Xu Han, Lijiang Yang, Zhiqiang Ye, Yi Isacc Yang*, Yi Qin Gao*. Phase Transition between Crystalline Variants of Ordinary Ice. Journal of Physical Chemistry Letters, 2022, 13: 8601-8606.
4. Jun Zhang*, Sirui Liu, Mengyun Chen, Haotian Chu, Min Wang, Zidong Wang, Jialiang Yu, Ningxi Ni, Fan Yu, Diqing Chen, Yi Yang, Boxin Xue, Lijiang Yang, Yuan Liu, Yi Qin Gao*. Few-Shot Learning of Accurate Folding Landscape for Protein Structure Prediction. arXiv, 2022: 2208.09652 v1 [cs.LG].
5. Sirui Liu*, Jun Zhang, Haotian Chu, Min Wang, Boxin Xue, Ningxi Ni, Jialiang Yu, Yuhao Xie, Zhenyu Chen, Mengyun Chen, Yuan Liu, Piya Patra, Fan Xu, Jie Chen, Zidong Wang, Lijiang Yang, Fan Yu*, Lei Chen*, Yi Qin Gao*. PSP: Million-level Protein Sequence Dataset for Protein Structure Prediction. arXiv, 2022: 2206.12240v1 [q-bio.BM].
6. Jun Zhang, Yaokun Lei, Zhen Zhang, Xu Han, Maodong Li, Lijiang Yang, Yi Issac Yang*, Yi Qin Gao*. Deep reinforcement learning of transition states. Physical Chemistry Chemical Physics, 2021, 23: 6888-6895.
7. Menghao Liu, Jun Zhang, Chenxu Zhu, Xiaoxue Zhang, Weide Xiao, Yongchang Yan, Lulu Liu, Hu Zeng, Yi Qin Gao*, Chengqi Yi*. DNA repair glycosylase hNEIL1 triages damaged bases via competing interaction modes. Nature Communications, 2021, 12: 4108.
8. Sirui Liu, Ling Zhang, Hui Quan, Hao Tian, Luming Meng, Lijiang Yang, Huajie Feng, Yi Qin Gao*. From 1D sequence to 3D chromatin dynamics and cellular functions: a phase separation perspective. Nucleic Acids Research, 2018, 46(18): 9367-9383.
9. Jinbo Peng, Duanyun Cao, Zhili He, Jing Guo, Prokop Hapala, Runze Ma, Bowei Cheng, Ji Chen, Wen Jun Xie, Xin-Zheng Li, Pavel Jelinek, Li-Mei Xu*, Yi Qin Gao*, En-Ge Wang*, Ying Jiang*. The effect of hydration number on the interfacial transport of sodium ions, Nature, 2018, 7707(557): 701.
