基本情况
姓名：沈勇
性别：男
出生年月：1967-12
籍贯：湖北钟祥
职位：理学博士，副教授，博士生导师
联系方式
通讯地址：广州市番禺区大学城外环东路132号中山大学化学学院, 邮编510006
办公室地址：中山大学东校园化学与材料综合楼A306室
邮箱：cessy@mail.sysu.edu.cn
教育经历
· 2004年6月毕业于中山大学化学与化学工程学院，物理化学专业，获理学博士学位
· 1996年6月毕业于中山大学化学系，物理化学专业，获理学硕士学位；
· 1989年6月毕业于武汉工程大学（武汉化工学院）化工系，获工学学士学位；
学术工作经历
· 2007.01-至今 中山大学化学学院，副教授；
· 2005.07-2006.12 中山大学化学与化学工程学院，讲师；
· 2005.04-2005.06 比利时根特大学化工系及分子模拟中心，博士后；
· 2003.08-2004.12 瑞典隆德大学化学中心，博士后；
· 2002.08-2003.07 瑞典隆德大学化学中心，访问学者；
· 1998.07-2002.07 中山大学化学与化学工程学院，讲师；
· 1996.06-1998.07 中山大学化学与化学工程学院，助教。
讲授课程
1. 本科生课程：《化学信息学》，《现代化学实验与技术（物化实验）》、《化学与可持续发展（核心通识）》、《C语言程序设计》、《数据库》等
2. 研究生课程：《计算机在化学中的应用》, 《计算化学》
科研方向
1.酶催化反应机理的QM/MM及MD研究
2.离子通道蛋白传导机制的计算机模拟
3.构效关系(QSAR)、机器学习与分子设计
4.功能材料的计算机模拟
科研项目
1. KR2变异体传导钾、铯等阳离子传导机制研究及高效高选择性KR2变异体设计，广东省自然科学基金面上项目,（2021A1515010068）, 2021.01 – 2023.12, 主持
2. 漆酶介体系统降解非酚类卤代农药的机理研究与介体分子设计，国家自然科学基金面上项目（21577179）, 2016.01-2017.12，主持
3. QM/MM-FEP法研究亚铁螯合酶催化卟啉金属化反应机理 ，国家自然科学基金项目（重大研究计划面上项目）（90608012）, 2007.01–2009.12，主持
4. 教育部留学回国人员科研启动基金，主持
5. 磁响应型分子基晶态材料定向构筑及功能调控，国家自然科学基金重点项目，2012.01-2015.12，主要参与
6. 钌多吡啶类配合物DNA键合、光裂解及光谱的理论研究，国家自然科学基金面上项目 2007.01–2009.12，主要参与
7. 分子光开关型钌配合物电子结构、光谱性质与调控， 广东省自然科学基金面上项目，（2006.1-2008.12）, 主要参与
8. 抗癌性多吡啶类配合物分子设计、计算机模拟及构效关系 广东省自然科学基金面上项目，（2003.1-2005,12），主要参与
9. 中山大学第六批校级重点建设课程《化学信息基础》（2000.01-2001.12），主持
获奖情况
教研成果奖，重点课程评估，《化学信息基础》获校优秀课程奖。
编写教材
1.《化学测量学实验》中册，编委，高等教育出版社，2025年8月
2.《化学测量学实验》下册，编委，高等教育出版社，2025年8月
3. 沈勇，张大经，郑康成编著，《现代化学信息基础教程》，中山大学出版社，2000年11月
4. 郑康成，沈勇等，“化学学科计算机基础与应用课程改革与实践”，《改革与实践》──中山大学本科教学改革论文集（七），中山大学教务处编，广州：中山大学出版社。
主要研究论文
2026
1. Meng, YX ; Lin, YH; Shen, Y,* Structural and Energetic Basis of Ca2+-Selective Permeation in the TRPV5 Channel, J. Chem. Inf. Model. 2026, 66,5408−5415, DOI10.1021/acs.jcim.6c00021
2. Meng, YX; Guo, MS; Shen, Y,* Molecular Dynamics Insights into the Effect of Glutathionylation at Different Sites on the Active Site of Human Ferrochelatase, J. Comput. Biophys. Chem. 2026, 25 (11), 2185–2199, DOI: 10.1142/S2737416526500055.
3. Liao, PS ; Zeng, BN ; Zhan, SJ ; Ruan, YT ; Kang, JW ; Xiang, RA ; Li, SS ; Zhang, YW; Shen, Y*; Li, GQ, * Inter-Doping ZrO2-5.5RuO2 Heterostructures for Enhanced Efficiency and Stability in Acidic Oxygen Evolution，Adv. Mater. 2026, 38:e22946, https://doi.org/10.1002/adma. 202522946
4. Liang, HB ; Luo, G; Tong, LJ ; Guo, J ; Huang, AL; Shen, Y*; Huang, SM ; Chen, GS* ; Ouyang, GF, Ce4+-Triggered Stable Pyrene Radical Cation Formation in a Hydrogen-Bonded Organic Framework Enabling on-Site Dual-Mode Sensin, Small, 2026; 0:e74087, DOI10.1002/smll.74087
5. Yang, HS ; Liu, Y ; Cai, ZY ; Lin, YH ; Shen, Y; Liu, XH ; Shen, YJ; Tong, LJ ; Wu, T ; Huang, W; Xing, H; Zhu, F; Huang, SM ; Chen, GS* ; Liu, LM* ; Han, Y* ; Ouyang, GF*, Adaptive Pore Deformation in Metal-Organic Framework Nanosheets for Enhanced Enzymatic Catalysis, : J. Am. Chem. Soc. 2026, 148,13128−13139, DOI10.1021/jacs.5c22730.
6. Liang, ZH ; Liao, PS ; Zhan, SJ ; Xiang, RN; Shen, Y; Li, GQ*, Nanocrystalline Sn for Photoelectrocatalytic Synthesis of Stereocontrolled Oxime, Angew. Chem. Int. Ed. 2026, 65, e22489, DOI10.1002/ anie.202522489.
7. Feng, JX ; Yu, BL; Chen, ML; Shen, Y; Wang, YF ; Fenske, D; Shi, JY* ; Su, CY, Carbonic Acid-Mediated Proton Transfer via the Hydrogen-Bond Network for Accelerating Photocatalytic H2 Evolution, Acs Catal. 2026, 16, 9406−9413 DOI10.1021/acscatal.6c01633
2025
1. Lin YH, Shen Y*, An Automatic Pathway Searching Strategy in Enzyme Catalysis: A Case Study of LmCpfC, ChemPhysChem, 2025, 26, e202500515 , doi.org/10.1002/cphc.202500515
2. Yang, J; † Shen, Y;† Xian, JH ; Xiang, RN ; Li, GQ*, Rare-earth element doped NiFe-MOFs as efficient and robust bifunctional electrocatalysts for both alkaline freshwater and seawater splitting, Chem. Sci., 2025, 16, 685–692, DOI: 10.1039/d4sc06574c
3. Yuan, YQ; Shen, Y,* Application of 1-hydroxybenzotriazole as a corrosion inhibitor in the super roughening of copper surfaces and its microscopic mechanism for significantly enhancing copperresin adhesion strength, J Mater Sci: Mater Electron, 2025, 36:1479, https://doi.org /10.1007/s10854-025-15533-0
2024
1. Mei YH; Shen Y* , Cation−π Interactions Greatly Influence Ion Transportability of theLight-Driven Sodium Pump KR2: A Molecular Dynamics Study, J. Chem. Inf. Model. 2024, 64, 974−982, https://doi.org/10.1021/acs.jcim.3c01883
2. Guo, MS ; Lin, YH ; Obi, CD ; Zhao, P; Dailey, HA ; Medlock, AE ; Shen, Y*, Impact of Phosphorylation at Various Sites on the Active Pocket of Human Ferrochelatase: Insights from Molecular Dynamics Simulations, Int. J. Mol. Sci. 2024, 25, 6360. https://doi.org/10.3390/ ijms25126360
3. Jiang, RF ; Luo, G; Chen, GS*; Lin, YH ; Tong, LJ ; Huang, AL ; Zheng, Y ; Shen, Y* ; Huang, SM ; Ouyang, GF* , Boosting the photocatalytic decontamination efficiencyusing a supramolecular photoenzyme ensemble, Sci. Adv. 2024,10, eadp1796, DOI10.1126/sciadv.adp1796.
4. Huang, SM ; Li, JS ; Lin, YH ; Tong, LJ ; Zhong, NY ; Huang, AL ; Ma, XM; Huang, SY; Yi, W; Shen, Y*; Chen, GS* ; Ouyang, GF*, Hydrogen-Bonded Supramolecular Nanotrap Enabling the Interfacial Activation of Hosted Enzymes, J. Am. Chem. Soc. 2024, 146, 1967−1976, https:// doi.org/ 10.1021/jacs.3c09647
5. Long, YJ †; Shen, Y† ; Jiang, PP ; Su, H; Xian, JH ; Sun, YM; Yang, J (; Song, HL ; Liu, QH ; Li, GQ*, Ultrafine Ru nanoparticles stabilized by V8C7/C for enhanced hydrogen evolution reaction at all pH, Sci Bull , 2024, 69(6): 763-771, DOI10.1016/j.scib.2024.01.014
2023
1. Yang, J.;† Shen, Y.;† Sun, Y.; Xian, J.; Long, Y.; Li, G.,* Ir Nanoparticles Anchored on Metal-Organic Frameworks for Efficient Overall Water Splitting under pH-Universal Conditions. Angew. Chem. Int. Ed. 2023, e202302220-e202302220.
2. Tong, L.; Lin, Y.; Kou, X.; Shen, Y.; Shen, Y.;* Huang, S.*; Zhu, F.; Chen, G.*; Ouyang, G., Pore-Environment-Dependent Photoresponsive Oxidase-Like Activity in Hydrogen-Bonded Organic Frameworks. Angew. Chem. Int. Ed. 2023.
3. Huang, Y.; Dai, H.; Moonshiram, D.; Li, Z.; Luo, Z.-M.; Zhang, J.-H.; Yang, W.; Shen, Y.;* Wang, J.-W.;* Ouyang, G.,* Impaired conjugation boosts CO2 electroreduction by Ni(ii) macrocyclic catalysts immobilized on carbon nanotubes. J. Mater. Chem. A 2023,11 (6), 2969-2978.
2022
1. Yan, H.; Shen, M.; Shen, Y.; Wang, X.-D.; Lin, W.; Pan, J.; He, J.; Ye, Y.-X.; Yang, X.; Zhu, F.; Xu, J.; He, J.; Ouyang, G., Spontaneous exciton dissociation in organic photocatalyst under ambient conditions for highly efficient synthesis of hydrogen peroxide. Proc. Natl, Acad. Sci. USA 2022, 119 (22).
2. Peng, X.; Du, M.; Shen, Y.; Ye, Y.-X.; Kong, X.; Xu, J.; Ouyang, G., Identifying a selective oligopeptide clamp in the gas phase. Chem. Comm. 2022, 58 (84), 11867-11870.
3. Lai, Z.; Shen, M.; Shen, Y.; Ye, Y.-X.; Zhu, F.; Xu, J.; Ouyang, G., Hydrogen bond networks in gas-phase complex anions. Rsc Adv. 2022, 12 (45), 29137-29142.
2021
1. Ye, Y.-X.; Pan, J.; Shen, Y.; Shen, M.; Yan, H.; He, J.; Yang, X.; Zhu, F.; Xu, J.; He, J.; Ouyang, G., A solar-to-chemical conversion efficiency up to 0.26% achieved in ambient conditions. Proc. Natl, Acad. Sci. USA 2021, 118 (46).
2. Shen, M.; Gong, X.; Huang, S.; Shen, Y.; Ye, Y.-X.; Xu, J.; Ouyang, G., Noncovalently Tagged Gas Phase Complex Ions for Screening Unknown Contaminant Metabolites in Plants. Analy. Chem. 2021,93 (45), 14929-14933.
3. Chen, G.;† Huang, S.;† Shen, Y.; Kou, X.; Ma, X.; Huang, S.; Tong, Q.; Ma, K.; Chen, W.; Wang, P.; Shen, J.; Zhu, F.; Ouyang, G., Protein-directed, hydrogen-bonded biohybrid framework. Chem 2021, 7 (10), 2722-2742.
2020
10. Jin, C.; Liang, F.; Wang, J.; Wang, L.; Liu, J.; Liao, X.; Rees, T. W.; Yuan, B.; Wang, H.; Shen, Y.;* Pei, Z.;* Ji, L.; Chao, H.,* Rational Design of Cyclometalated Iridium(III) Complexes for Three-Photon Phosphorescence Bioimaging. Angew. Chem. Int. Ed. 2020, 59 (37), 15987-15991.
Before 2020
1. Lin, W.; Jiang, R.;* Wu, J.; Wei, S.; Yin, L.; Xiao, X.; Hu, S.; Shen, Y.;* Ouyang, G., Sorption properties of hydrophobic organic chemicals to micro-sized polystyrene particles. Sci. Total Environ. 2019, 690, 565-572.
2. Lin, W.; Jiang, R.; Shen, Y.; Xiong, Y.; Hu, S.; Xu, J.; Ouyang, G., Effect of dissolved organic matter on pre-equilibrium passive sampling: A predictive QSAR modeling study. Sci. Total Environ. 2018, 635, 53-59.
3. Huang, S.; Zheng, J.; Yang, Q.; Chen, G.; Xu, J.; Shen, Y.; Zhang, Y.; Ouyang, G., High-Efficiency, Matrix Interference-Free, General Applicable Probes for Bile Acids Extraction and Detection. Adv. Sci. 2018, 5 (12).
4. Xu, C.-X.; Zhang, X.; Zhou, Y.-W.; Wang, H.; Cao, Q.; Shen, Y.; Ji, L.-N.; Mao, Z.-W.; Qin, P. Z., A Nitroxide-Tagged Platinum(II) Complex Enables the Identification of a DNA G-Quadruplex Binding Mode. Chem. Eur. J. 2016, 22 (10), 3405-3413.
5. Wu, J.; Wen, S.; Zhou, Y.; Chao, H.; Shen, Y.,* Human Ferrochelatase: Insights for the Mechanism of Ferrous Iron Approaching Protoporphyrin IX by QM/MM and QTCP Free Energy Studies. J. Chem. Inf. Model. 2016, 56 (12), 2421-2433.
6. Zheng, J.; Liang, Y.; Liu, S.; Ding, Y.; Shen, Y.; Luan, T.; Zhu, F.; Jiang, R.; Wu, D.; Ouyang, G., Ordered mesoporous polymers in situ coated on a stainless steel wire for a highly sensitive solid phase microextraction fibre. Nanoscale 2015, 7 (27), 11720-11726.
7. Wu, J.; Wang, Y.; Shen, Y.,* Molecular docking and QSAR analysis on maleimide derivatives selective inhibition against human monoglyceride lipase based on various modeling methods and conformations. Chemometr. Intell. Lab. 2014, 131, 22-30.
8. Wang, Y.; Wu, J.; Ju, J.; Shen, Y.,* Investigation by MD simulation of the key residues related to substrate-binding and heme-release in human ferrochelatase. J. Mol. Model. 2013, 19 (6), 2509-2518.
9. Wang, Y.; Shen, Y.,* Is it possible for Fe2+ to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study. J. Mol. Model. 2013, 19 (2), 963-971.
10. Gan, J.; Lu, X.; Wu, J.; Xie, S.; Zhai, T.; Yu, M.; Zhang, Z.; Mao, Y.; Wang, S. C. I.; Shen, Y.; Tong, Y., Oxygen vacancies promoting photoelectrochemical performance of In2O3 nanocubes. Sci. Rep. 2013, 3.
11. Wu, J.; Mei, J.; Wen, S.; Liao, S.; Chen, J.; Shen, Y.,* A Self-Adaptive Genetic Algorithm-Artificial Neural Network Algorithm With Leave-One-Out Cross Validation for Descriptor Selection in QSAR Study. J. Comput. Chem. 2010,31 (10), 1956-1968.
12. Qian, L.; Liao, S.-Y.; Huang, Z.-L.; Shen, Y.;* Zheng, K.-C., Theoretical studies on pyrimidine substituent derivatives as dual inhibitors of AP-1 and NF-kappa B. J. Mol. Model. 2010, 16 (6), 1139-1150.
13. Wang, Y.; Shen, Y.;* Ryde, U., QM/MM study of the insertion of metal ion into protoporphyrin IX by ferrochelatase. J. Inorg. Biochem. 2009, 103 (12), 1680-1686.
14. Qian, L.; Lu, H.-L.; Liao, S.-Y.; Miao, T.-F.; Shen, Y*.; Zheng, K.-C., 3D-QSAR and docking studies of novel quinazoline analogues as oral inhibitors towards AP-1and NF-kappa B. J. Theor. Comput. Chem. 2009,8 (3), 373-384.
15. Qian, L.; Shen, Y.; Chen, J.-C.; Wang, Y.-X.; Wu, X.-T.; Chen, T.-J.; Zheng, K.-C.,* 3D-QSAR and docking studies of quinazoline derivatives with the inhibitory activity toward NF-kappa B. Qsar & Combinatorial Science 2008, 27 (8), 984-995.
16. Shen, Y.; Ryde, U., Reaction mechanism of porphyrin metallation studied by theoretical methods. Chem. Eur. J. 2005, 11 (5), 1549-1564.
17. Shen, Y.; Ryde, U., The structure of sitting-atop complexes of metalloporphyrins studied by theoretical methods. J. Inorg. Biochem. 2004, 98 (5), 878-895.
