研究成果： |
研究论文： 1. Jingxuan Zhu, Juexin Wang, Weiwei Han*, Dong Xu*. Neural relational inference to learn long-range allosteric interactions in proteins from molecular dynamics simulations. Nat. Commun., 2022, 13: 1661. 2. Kai Wen, Yu Tao, Wenyan Jiang, Liyan Jiang, Jingxuan Zhu*, Quanshun Li*. (De)carboxylation mechanisms of heteroaromatic substrates catalyzed by prenylated FMN-dependent UbiD decarboxylases: An in-silico study. Int. J. Biol. Macromol. 2024, 260: 129294. 3. Mingxiao Ning, Qing Li, Lixia Fan, Changying Guo, Bingchun Zhang, Jia Li, Xianfeng Ren*, Bin Li*, Jingxuan Zhu*. RNA interference-mediated silencing of ctl13 inhibits innate immunity and development in stored pest Tribolium castaneum. Pest. Biochem. Physiol. 2024, 204: 106104. 4. Kai Wen, Sirui Wang, Yixin Sun, Mengsong Wang, Yingjiu Zhang*, Jingxuan Zhu*, Quanshun Li*. Mechanistic insights into the conversion of flavin adenine dinucleotide (FAD) to 8-formyl FAD in formate oxidase: a combined experimental and in-silico study. Bioresour. Bioprocess. 2024, 11: 67. 5. Jingxuan Zhu, Congcong Li, Hengzheng Yang, Xiaoqing Guo, Tianci Huang, Weiwei Han*. Computational study on the effect of inactivating/activating mutations on the inhibition of MEK1 by trametinib. Int. J. Mol. Sci., 2020, 21: 2167. 6. Jingxuan Zhu, Renrui Qi, Yingrui Liu, Li Zhao*, Weiwei Han*. Mechanistic insights into the effect of ligands on structural stability and selectivity of Sulfotransferase 2A1 (SULT2A1), ACS Omega, 2019, 4: 22021-22034. 7. Jingxuan Zhu, Yi Li, Jinzhi Wang, Zhengfei Yu, Ye Liu, Yi Tong*, Weiwei Han*. Adaptive steered molecular dynamics combined with protein structure networks revealing the mechanism of Y68I/G109P mutations that enhance the catalytic activity of D-psicose 3-epimerase from Clostridium Bolteae, Front. Chem., 2018, 6: 437. 8. Jingxuan Zhu, Yan Wang, Xin Li, Weiwei Han*, Li Zhao*. Understanding the interactions of different substrates with wild-type and mutant acylamino acylpeptidase using molecular dynamics simulations. J. Biomol. Struct. Dyn., 2018; 36: 4285-4302. 9. Jingxuan Zhu, Zhengfei Yu, Ye Liu, Dongling Zhan, Jiarui Han, Xiaopian Tian, Weiwei Han*. Exploration of increasing the non-specificity substrates activity for the phosphotriesterase-like lactonase using molecular dynamics simulations. Chem. J. Chinese U., 2019, 40: 138-146. 10. Jingxuan Zhu, Yishuo Lv, Xiaosong Han, Dong Xu*, Weiwei Han*. Understanding the differences of the ligand binding/unbinding pathways between phosphorylated and non-phosphorylated ARH1 using molecular dynamics simulations. Sci. Rep., 2017, 7: 12439. 11. Jingxuan Zhu, Xin Li, Siqi Zhang, Hen Ye, Hui Zhao, Hanyong Jin, Weiwei Han*. Exploring stereochemical specificity of phosphotriesterase by MM-PBSA and MM-GBSA calculation and steered molecular dynamics simulation. J. Biomol. Struct. Dyn., 2017, 35: 3140-3151. 12. Jiabao Lyu, Jian Zhang, Jingxuan Zhu, Siao Chen, Tao Han, Yan Zhang, Renjun Gao*, Guiqiu Xie*, Zheng Guo*. Molecular dynamics simulation guided distal mutation of Thermotoga naphthophila β-glucosidase for significantly enhanced synthesis of galactooligosaccharides and expanded product scope. Int. J. Biol. Macromol. 2022, 210: 21-32. 13. Weiwei Han, Jingxuan Zhu, Song Wang, Dong Xu*. Understanding the phosphorylation mechanism by using quantum chemical calculations and molecular dynamics simulations. J. Phys. Chem. B, 2017, 121: 3565-3573. 14. Ye Liu, Jingxuan Zhu, Xiaoqing Guo, Tianci Huang, Jiarui Han, Jianjiong Gao*, Dong Xu*, Weiwei Han*. How oncogenic mutations activate human MAPkinase1 (MEK1): a molecular dynamics simulation study. J. Biomol. Struct. Dyn., 2020, 38: 3942-3958. 15. Liyun Zou, Jingxuan Zhu, Yang Dong, Weiwei Han*, Yingjie Guo*, Hui Zhou*. Models for the binding channel of wild type and mutant transthyretin with glabridin. RSC Adv., 2016, 6: 96816-96823. 16. Hanyong Jin, Jingxuan Zhu, Yang Dong, Weiwei Han*. Exploring the different ligand escape pathways in acylamino acylpeptidase by random acceleration and steered molecular dynamics simulations. RSC Adv., 2016, 6: 10987-10996. 17. Zhengfei Yu, Ye Liu, Jingxuan Zhu, Jiarui Han, Xiaopian Tian, Weiwei Han*, Li Zhao*. Insights from molecular dynamics simulations and steered molecular dynamics simulations to exploit new trends of the interaction between HIF-1α and p300. J. Biomol. Struct. Dyn., 2020, 38: 1-12. 18. Ye Liu, Youzhong Wan, Jingxuan Zhu, Muxin Li, Zhengfei Yu, Jiarui Han, Zuoming Zhang*, Weiwei Han*. Exploration of catalytic selectivity for aminotransferase (BtrR) based on multiple molecular dynamics simulations. Int. J. Mol. Sci., 2019, 20: 1188. 19. Ye Liu, Zhengfei Yu, Jingxuan Zhu, Song Wang*, Dong Xu*, Weiwei Han*. Why is a high temperature needed by thermus thermophilus argonaute during mRNA silencing: a theoretical study. Front. Chem., 2018, 6: 223. 20. Ye Liu, Yan Wang, Jingxuan Zhu, Zhengfei Yu, Xiaopian Tian, Jiarui Han, Zuoming Zhang*, Weiwei Han*. Theoretical study on zearalenol compounds binding with wild type zearalenone hydrolase and V153H mutant. Int. J. Mol. Sci., 2018, 19: 2808. 21. Xiaopian Tian, Ye Liu, Jingxuan Zhu, Zhengfei Yu, Jiarui Han, Yan Wang*, Weiwei Han*. Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations. Plos One, 2018, 13: e0207234. 22. Zhengfei Yu, Jiarui Han, Ye Liu, Jingxuan Zhu, Xiaopian Tian, Weiwei Han*. Molecular dynamics simulations and steered molecular dynamics simulations of glabridin bound to wild type and V30A mutant transthyretin: Ligand-linked perturbation of tertiary conformation. Chem. J. Chinese U., 2018. DOI: 10.1007/s40242-018-8085-2. 承担项目： 1. 人工智能辅助的呋喃二甲酸脱羧酶分子改造研究，国家自然科学基金青年基金项目，主持，2023.01-2025.12。 2. 新型碳青霉烯酶抑制剂的计算机辅助设计及其作用机制研究，吉林省科技发展计划国际科技合作项目，主持，2023.01-2025.12。 3. 基于分子动力学模拟和深度学习技术的DNA工具酶改造研究，吉林省教育厅科学技术研究项目，主持，2022.01-2023.12。 |
