(1) Methodology Development for Molecular Modeling and Simulations
(2) Mechanism Studies of Functions of Biomolecules
(3) Molecular Discovery and Design
(1) 2019-2021: Editorial Advisory Board Member, JPC Letters, ACS
(2) 2021-Present: Committee Member of the Medical Bioinformatics Division of the Chinese Society of Biophysics
(3) 2017-Present: Committee Member of the Theoretical and Computational Chemistry Division of the Chinese Society of Chemistry
(4) 2016: National Distinguished Young Scholar, National Natural Science Foundation of China
(5) 2015-Present: Editorial Board Member of Scientific Reports
(6) 2014-Present: Committee Member of the Biophysical Chemistry Division of the Chinese Society of Chemistry
 Xiongjun Wang, Ruilong Liu, Wencheng Zhu, Huiying Chu, Hua Yu, Ping Wei, Xueyuan Wu, Hongwen Zhu, Hong Gao, Ji Liang, Guohui Li*, Weiwei Yang*, UDP-glucose accelerates SNAI1 mRNA decay and impairs lung cancer metastasis, Nature, 2019,571 (7763): 127
 Pengfei Lan, Ming Tan, Yuebin Zhang, Shuangshuang Niu, Juan Chen, Shaohua Shi, Shuwan Qiu, Xuejuan Wang, Xiangda Peng, Gang Cai, Hong Cheng, Jian Wu*, Guohui Li*, Ming Lei*, Structural insight into precursor tRNA processing by yeast ribonuclease P, Science,2018, 362(657): eaat6678;
 Yanjing Li, Jianming Han, Yuebin Zhang, Fang Cao, Zhijun Liu, Shuai Li, Jian Wu, Chunyi Hu, Yan Wang, Jin Shuai, Juan Chen, Liaoran Cao, Dangsheng Li, Pan Shi, Changlin Tian, Jian Zhang, Yali Dou, Guohui Li*, Yong Chen*, Ming Lei*, Structural basis for activity regulation of MLL family methyltransferases, Nature, 2016,530 (7591): 447 ;
 Qinglu Zhong, Guohui Li*, Adaptively Iterative Multiscale Switching Simulation Strategy and Applications to Protein Folding and Structure Prediction, J. Phys. Chem. Lett. 2021,12：3151- 3162.
 Xiangda Peng, Yuebin Zhang, Yan Li, Qinglong Liu, Huiying Chu, Dinglin Zhang, Guohui Li*, Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy Calculations, J. Chem. Theory Comput. 2018,14(3):1216-1227.