2001-2005，辽宁师范大学，学士

2005-2008，辽宁师范大学，硕士

2008-2011，辽宁师范大学，博士

2011.11-2013.11，上海交通大学，博士后

2014.01-2018.12，上海交通大学，助理研究员

2019.01-至今，      上海交通大学，副研究员，博士生导师

1. 聚合物多尺度建模、模拟以及动力学研究；

2. AI驱动的高分子材料结构与性能关系研究；

3. 聚合物体系MLP的开发与应用。

主持国家自然科学基金青年基金和面上项目各一项，国家重点实验室开放课题3项，企业合作项目8项，参加国家重点研发计划，国家自然科学基金重大项目，上海市曙光计划等课题研究。

(63) Dan Wu, Jie Zhou, Yibin Cao, Kunmin Ping, Borui Zhao, Yanrong Yang, Chunyang Yu*, Xinyang Yu, Shaolong Qi, A Supramolecular Thermal Switch for Precision Pyroptosis via Host−Guest Recognition and Electrostatic Interactions, Adv. Sci., 2026, DOI: 10.1002/advs.76664. 

(62) Jiaqian Miao, Yuxin Liu, Sisi Chen, Yinxuan Zhou, Jun Liu, Danni Xu, Xuan Mo, Junjie Wang, Qianli Zhu, Chunyang Yu*, Qiuhui Qian, Hongping Deng*, Li Xu*, Guangbo Ge*, Self-assembled supramolecular nanoparticles of α-mangostin for targeted STING activation and enhanced tumor immunotherapy, Acta Pharm. Sin. B., 2026, DOI: 10.1016/j.apsb.2026.06.044. 

(61) Wenxuan Tian, Chunyang Yu*, Lidong Gong*, Yongfeng Zhou, Unveiling the Antifouling Mechanism of Polyester and Polyamide Membranes against Alginate Fouling via Molecular Dynamics Simulations, J. Phys. Chem. B, 2026, 130, 5763-5774. 

(60) Peiran Meng, Jiaqing Song, Jiayi Feng, Tong Ning, Zhuo You, Chunyang Yu*, Lidong Gong*, Physical-informed transfer learning via frontier orbital pretraining for prediction of polymer electronic properties,  J. Chem. Phys., 2026, 164, 224904. 

(59) Peiran Meng, Jiayi Feng, Jiaqing Song, Xianghe Kong, Jian Zhao, Chunyang Yu*, Lidong Gong*, Machine Learning Model for Predicting Molecular Surface Area and Volume Defined by the Kohn-Sham One-electron Potential, Chem. Res. Chinese Universities, 2026, DOI: 10.1007/s40242-026-6049-5.

(58) Peiying Zhang, Chunyang Yu*, Yongfeng Zhou*, Unraveling Hydrogen Diffusion Regulation Mechanisms in PTFE/PFSA Composite Membranes for PEM Fuel Cells via Molecular Dynamics Simulations, Int. J. Hydrog. Energy, 2026, 216, 153989.

(57) Wenxuan Tian, Lidong Gong*,  Lifen Liu*, Chunyang Yu*, Yongfeng Zhou, The investigation of interfacial polymerization and separation mechanisms of novel Troger's base-based polyamide membranes via molecular dynamics simulations, Desalination, 2026, 624, 119871.

(56) Wenxuan Tian, Lidong Gong*,  Chunyang Yu*, Yongfeng Zhou, A molecular dynamics simulation study on hydrocarbon ladder polymer membranes for gas separation, Phys. Chem. Chem. Phys., 2025, 27, 5832-5842.

(55) Fantian Zeng, Yatong Qin, Sureya Nijiati, Yangtengyu Liu, Jinmin Ye, Huaxiang Shen, Jiayuan Cai, Hehe Xiong, Changrong Shi, Longguang Tang*, Chunyang Yu*, Zijian Zhou*, Ultrasmall Nanodots with Dual Anti-Ferropototic Effect for Acute Kidney Injury Therapy, Adv. Sci., 2024, 2403305.

(54) Rui Cui, Zongwei Zhang, Chunyang Yu*, Yongfeng Zhou*, The nanostructure of ion channels of thin PFSA membrane in the catalyst layer: A molecular dynamics simulation study combined with unsupervised machine learning, J. Membr. Sci., 2024, 705, 122904.

(53) Zhiyue Han, Supeng Pei*, Chunyang Yu*, Yongfeng Zhou, Understanding the mechanism of hydrogen transport in imidazolyl polymers doped Nafion membranes via molecular dynamics simulations: Case of PVMZ/Nafion, Int. J. Hydrog. Energy, 2024, 72, 437-448.

(52) Zongwei Zhang, Rui Cui, Xuesong Jiang, Chunyang Yu*, Yongfeng Zhou*, Effect of ionic groups on the morphology and transport properties in a novel perfluorinated ionomer containing sulfonic and phosphonic acid groups: a molecular dynamics study, Phys. Chem. Chem. Phys., 2024, 26, 12806-12819.

(51) Hehe Xiong, Heng Zhang, Yatong Qin, Jinmin Ye, Fantian Zeng, Peng Xie, Changrong Shi, Changyuan Luo, WeiZhuo Xu, Chunyang Yu*, Zijian Zhou, Xiaoyuan Chen*, Coassembly Nanomedicine Mediated by Intermolecular Interactions Between Methotrexate and Baricitinib for Improved Rheumatoid Arthritis Treatment, ACS Nano, 2024, 18, 8337-8349.

(50) Zhiyue Han, Supeng Pei*, Chunyang Yu*, Yongfeng Zhou, Molecular dynamics simulation studies on the micromorphology and proton transport of Nafion/Ti3C2Tx composite membrane, Chinese J. Polym. Sci., 2024, 42, 373-387.

(49) Rui Cui, Zongwei Zhang, Yuling Wang, Feng Liu, Hanli Wang, Congcong Bi, Chunyang Yu*, Yongfeng Zhou, Effect of cations (Na+, Co2+, Fe3+) contamination in Nafion membrane: A molecular simulations study, Int. J. Hydrogen Energ., 2024, 50, 635-649.

(48) Rui Cui, Shanlong Li, Chunyang Yu*, Yongfeng Zhou*, The Evolution of Hydrogen Bond Network in Nafion via Molecular Dynamics Simulation, Macromolecules, 2023, 56, 1688-1703.

(47) Meng Tian, Dongyue Fan, Zhen Liu, Xin Mu, Qianqian Tao, Chunyang Yu*, Shiyi Zhang*, Oral Supramolecular Adsorbent for Preventing Chemo‐Induced Gastrointestinal Mucositis & Microbial Dysbiosis and for Enhancing Chemoimmunotherapy. Adv. Mater., 2022, 2205299.

(46) Jie Xu, Tianbao Chen, Tingting Sun, Chunyang Yu*, Deyue Yan*, Lijuan Zhu*, Erythrocyte membrane camouflaged siRNA/ chemodrug nanoassemblies for cancer combination therapy, Biomater. Sci., 2022, 10, 6601-6613.

(45) Kai Yang, Bin Hua, Shaolong Qi, Bing Bai, Chunyang Yu*, Feihe Huang, Guocan Yu*, Suprasomes Based on Host–Guest Molecular Recognition: An Excellent Alternative to Liposomes in Cancer Theranostics, Angew. Chem. Int. Ed., 2022, e202213572. 

(44) Hongping Deng*, Yan Chen, Li Xu*, Xuan Mo, Jingxuan Ju, Chunyang Yu*, Xinyang Zhu, A Biomimetic Emitter Inspired from Green Fluorescent Protein, J. Phys. Chem. B, 2022, 126, 8771-8776.

(43) Shanlong Li, Rui Cui, Chunyang Yu*, Yongfeng Zhou*, Coarse-Grained Model of Thiol-Epoxy-Based Alternating Copolymers in Explicit Solvents, J. Phys. Chem. B, 2022, 126, 1830-1841.

(42) Rui Cui, Shanlong Li, Chunyang Yu*, Yuling Wang*, Yongfeng Zhou*, Understanding the mechanism of nitrogen transport in the perfluorinated sulfonic-acid hydrated membranes via molecular dynamics simulations. J. Membr. Sci., 2022, 648, 120328.

(41) Zhenyu Yang‡, Chunyang Yu‡, Junjie Ding, Lihua Chen, Huiyu Liu, Yangzhi Ye, Pan Li, Jiaolong Chen, Kim Jiayi Wu, QIang-Yu Zhu, Yu-Quan Zhao, Xiaoning Liu, Xiaodong Zhuang, Shaodong Zhang*, A class of organic cages featuring twin cavities. Nat. Commun., 2021, 12, 6124. (Co-first author)

(40) Meng Huo, Yawen Bian, Chunyang Yu*, Gangsheng Tong, Chongyin Zhang*, Xinyuan Zhu*, Sulfanion-initiated open-vessel anionic ring-opening polymerization of N-sulfonyl aziridines. Sci. China Chem., 2021, 64, 1778-1785.

(39) Junjun Wan, Zhaoming Zhang*,  Yongming Wang, Jun Zhao, Yumeng Qi, Xinkai Zhang, Kai Liu, Chunyang Yu*, Xuzhou Yan*, Synergistic covalent-and-supramolecular polymers connected by [2]pseudorotaxane moieties. Chem. Commun., 2021, 57, 7374-7377.

(38) Qi-an, Gu, LIfen Liu, Yuling Wang*, Chunyang Yu*, Surface modification of polyamide reverse osmosis membranes with small-molecule zwitterions for enhanced fouling resistance: a molecular simulation study. Phys. Chem. Chem. Phys., 2021, 23, 6623-6631.

(37) Qiuhui Qian, Dali Wang, Leilei Shi, Zhihao Zhang, Jiwen Qian, Jian Shen*, Chunyang Yu*, Xinyuan Zhu*, A pure molecular drug hydrogel for post-surgical cancer treatment. Biomaterials, 2021, 265, 120403.

(36) Shanlong Li, Chunyang Yu*, Yongfeng Zhou*, Computational design of Janus polymersomes with controllable fission from double emulsions. Phys. Chem. Chem. Phys., 2020, 22, 24934-24942.

(35) Qi-an, Gu, Ke Li, Shanlong Li, Rui Cui, LIfen Liu, Chunyang Yu*, Yuling Wang*, Yongfeng Zhou, Guyu Xiao, In silico study of structure and water dynamics in CNT/polyamide nanocomposite reverse osmosis membranes. Phys. Chem. Chem. Phys., 2020, 22, 22324-22331.

(34) Shijun Xu, Pan Li, Zi-Ying Li, Chunyang Yu*, Xiaoyun Liu*, Zhiqiang Liu*, Shaodong Zhang*, Catenated Cages Mediated by Enthalpic Reaction Intermediates. CCS Chem., 2020, 2, 1838-1850.

(33) Yan Wang, Hongbin Zhong*, Yuwen Hong, Tong Shan, Kui Ding, Lei Zhu, Feng Liu, Hao Wei*, Chunyang Yu*, Hongliang Zhong*, Tailoring the molecular geometry of polyfluoride perylene diimide acceptors towards efficient organic soloar cells. J. Mater. Chem. C 2020, 8, 8224-8233.

(32) Tongfan Hao, Haina Tan, Shanlong Li, Yuling Wang, Zhiping Zhou, Chunyang Yu*, Yongfeng Zhou*, Deyue Yan, Multilayer onion‐like vesicles self‐assembled from amphiphilic hyperbranched multiarm copolymers via simulation. J. Polym. Sci. 2020, 58, 704-715.

(31) Hongping Deng, Chunyang Yu*, Deyue Yan*, Xinyuan Zhu*, Dual-Self-Restricted GFP Chromophore Analogues with Significantly Enhanced Emission. J. Phys. Chem. B, 2020, 124, 871-880.

(30) Shanlong Li, Qingsong Xu, Ke Li, Chunyang Yu*, Yongfeng Zhou*, High-χ alternating copolymers for accessing sub-5 nm domains via simulations. Phys. Chem. Chem. Phys., 2020, 22, 5577-5583.

(29) Yu Chun-yang, Li Shan-long, Li Ke, Zhou Yong-feng, Investigation of the Transformation Dynamics of Diblock Copolymers Assemblies in Reverse Solvent via Computer Simulation. Acta Polymerica Sinica. 2020, 51,311-318.

(28) Lei Xu#, Chunyang Yu#, Dali Wang*, Ji Pang, Leilei Shi, Yue Su, Lidong Gong, Deyue Yan, Xinyuan Zhu*, Endogenous nucleotide as drug carrier: base-paired guanosine-5′-monophosphate:pemetrexed vesicles with enhanced anticancer capability. Sci. China Chem., 2020, 63, 244-253. (co-first author)

(27) Shanlong Li, Ke Li, Qingsong Xu, Yuling Wang, Chunyang Yu*, Yongfeng Zhou*, Solution self-assembly behavior of rod-alt-coil alternating copolymers via simulations. Phys. Chem. Chem. Phys., 2019, 123, 8333-8340.

(26) Shanlong Li, Qingsong Xu, Ke Li, Yuling Wang, Chunyang Yu*, Yongfeng Zhou*, Multigeometry Nanoparticles from the Orthogonal Self-Assembly of Block Alternating Copolymers via Simulation. J. Phys. Chem. B, 2019, 123, 8333-8340.

(25) Zhao-yang Zhang, Yixin He, Ying Zhou, Chunyang Yu*, Lu Han, Tao Li*, Pyrazolylazophenyl Ether Based Photoswitches: Facile Synthesis, (Near-)quantitative Photoconversion, Long Thermal Half-Life, Easy Functionalization and Versatile Applications in LightResponsive Systems, Chem. Eur. J. 2019, 25, 13402-13410.

(24) Ke Li, Shanlong Li, Lifen Liu, Wei Huang, Yuling Wang, Chunyang Yu*, Yongfeng Zhou*, Molecular dynamics simulation studies of the structure and antifouling performance of a gradient polyamide membrane.Phys. Chem. Chem. Phys. 2019, 21, 19995-20002 .

(23) Ke Li, Shanlong Li, Wei Huang, Chunyang Yu*, Yongfeng Zhou*, MembrFactory: A Force Field and Composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes, J. Coumput. Chem. 2019, 40, 2432-2438.

(22) Haina Tan, Shanlong Li, Ke Li, Chunyang Yu*, Zhongyuan Lu, Yongfeng Zhou*, Shape Transformations of Vesicles Self-Assembled from Amphiphilic Hyperbranched Multiarm Copolymers via Simulation. Langmuir, 2019, 35, 6929-6938.

(21) Ke Li, Lifen Liu, Hao Wu, Shanlong Li, Chunyang Yu*, Yongfeng Zhou, Wei Huang, Deyue Yan, Understanding the temperature effect on transport dynamics and structures in polyamide reverse osmosis system via molecular dynamics simulations. Phys. Chem. Chem. Phys. 2018, 20, 29996-30005.

(20) Fugui Xu, Pengfei Zhang, Jiacheng Zhang, Chunyang Yu*, Deyue Yan, Yiyong Mai*, Crystallization-Driven Two-Dimensional Self-Assembly of Amphiphilic PCL- b -PEO Coated Gold Nanoparticles in Aqueous Solution. ACS Macro. Lett., 2018, 7, 1062-1067. 

(19) Guocan Yu, Xinlian Zhao, Jiong Zhou, Zhengwei Mao*, Xiaolin Huang, Zhantong Wang, Bin Hua, Yijing Liu, Fuwu Zhang, Zhimei He, Orit Jacobson, Changyou Gao, Weilin Wang, Chunyang Yu*, Xinyuan Zhu, Feihe Huang*, Xiaoyuan Chen*, Supramolecular Polymer-Based Nanomedicine: High Therapeutic Performance and Negligible Long-Term Immunotoxicity. J. Am. Chem. Soc., 2018, 140, 8005-8019. 

(18) Dongdong Wu, Fugui Xu, Yinjuan Huang, Chuanshuang Chen, Chunyang Yu*, Xinliang Feng, Deyue Yan, Yiyong Mai*, Effect of Side Chains on the Low-Dimensional Self-Assembly of Polyphenylene-Based“Rod−Coil”Graft Copolymers in Solution.Macromolecules, 2018, 51, 161-172.

(17) Yunzhou Ni, Feng Chen, Leilei Shi, Gangsheng Tong, Jie Wang, Huimei Li, Chunyang Yu*, Yongfeng Zhou, Preparation of Water-Soluble and Cytocompatible Small-Sized Chitosan-Polydopamine Nanoparticles. Chin. J. Chem., 2017, 35, 931-937.  

(16) Shanlong Li, Yingling Zhang, Hong Liu, Chunyang Yu*, Yongfeng Zhou*, Deyue Yan,Asymmetric Polymersomes from an Oil-in-Oil Emulsion: A Computer Simulation Study. Langmuir, 2017, 33, 10084-10093.  

(15) Haina Tan, Chunyang Yu*, Zhongyuan Lu*, Yongfeng Zhou*, Deyue Yan. A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents. Soft Matter, 2017, 13, 6178-6188. 

(14) Zhi-lin Hou, Tong Huang, Cai-yun Cai, Tahir Resheed, Chun-yang Yu*, Yong-feng Zhou, De-yue Yan, Polymer Vesicle Sensor through the Self-assembly of Hyperbranched Polymeric Ionic Liquids for the Detection of SO2 Derivatives. Chinese J. Polym. Chem., 2017, 602-610.

(13) Hongping Deng, Zhihao Zhang, Yanjie Zhao, Chunyang Yu*, Lidong Gong, Deyue Yan, Xinyuan Zhu*, Self-restricted oxazolone GFP chromophore for construction of reaction-based fluorescent probe toward dopamine. Mater. Today Chem., 2017, 3, 73-81. 

(12) Chunyang Yu, Li Ma,Ke Li, Shanlong Li, Yannan Liu, Lifen Liu*, Yongfeng Zhou*, Deyue Yan, Computer Simulation Studies on the pH-responsive Self-assembly of Amphiphilic Carboxyl-Terminated Polyester Dendrimers in Aqueous Soulution. Langmuir, 2017, 33, 388-399. 

(11) Chunyang Yu, Li Ma, Wei Huang, Yongfeng Zhou*, Jingui Qin, Deyue Yan*, Computer simulation studies of the influence of side alkyl chain on glass transition behavior of carbazole trimer. Sci. China Chem., 2017, 60, 377-384.  

(10) Chunyang Yu, Li Ma, Ke Li, Shanlong Li, Yannan Liu, Yongfeng Zhou*, Deyue Yan, Molecular Dynamics Simulation Studies of Hyperbranched Polyglycerols and Their Encapsulation Behaviors of Small Drug Molecules. Phys. Chem. Chem. Phys., 2016,18, 22446-22457.

(9) Hongping Deng, Chunyang Yu*, Lidong Gong, Xinyuan Zhu*, Self-Restricted Green Fluorescent Protein Chromophore Analogues: Dramatic Emission Enhancement and Remarkable Solvatofluorochromism. J. Phys. Chem. Lett., 2016, 7, 2935-2944.

(8）Chunyang Yu, Li Ma, Shanlong Li, Haina Tan, Yongfeng Zhou*, Deyue Yan, HBP Builder: A Tool to Generate Hyperbranched Polymers and Hyperbranched Multi-Arm Copolymers for Coarse-grained and Fully Atomistic Molecular Simulations. Sci. Rep., 2016, 6, 26264.

(7) Haina Tan, Wei Wang, Chunyang Yu*, Yongfeng Zhou*, Zhongyuan Lu*, Deyue Yan. Dissipative particle dynamics simulation study on self-assembly of amphiphilic hyperbranched multiarm copolymers with different degrees of branching. Soft Matter, 2015, 11, 8460-8470. 

(6）Jianxin Chen‡, Chunyang Yu‡, Zengqian Shi, Songrui Yu, Zhongyuan Lu, Wenfeng Jiang, Meng Zhang, Wei He*, Yongfeng Zhou*, Deyue Yan. Ultrathin Allternating Copolymer Nanotubes with readily Tunable Surface Functionalities. Angew. Chem., 2015, 54, 3621-3625. (Co-first author)

(5) Yong Liu‡, Chunyang Yu‡, Haibao Jin, Binbin Jiang, Xinyuan Zhu, Yongfeng Zhou*, Zhongyuan Lu*, Deyue Yan. A Supramolecular Janus Hyperbranched Polymer and Its Photoresponsive Self-Assembly of Vesicles with Narrow Size Distribution. J. Am. Chem. Soc. 2013, 135, 4765-4770. (Co-first author)

(4) Chun-Yang Yu, Yang Yu, Li-Dong Gong*, Zhong-Zhi Yang. Mg2+/Ca2+ binding to DNA bases: A quantum chemical method and ABEEMσπ/MM fluctuating charge model study. Theor. Chem. Acc. 2012, 131, 1098.

(3) Chun-Yang Yu, Zhong-Zhi Yang*. A Systemic Investigation of Hydrogen Peroxide Clusters (H2O2)n (n=1-6) and Liquid-State Hydrogen Peroxide: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics and Molecular Dynamics. J. Phys. Chem. A, 2011, 115, 2615-2626.

(2) Chun-Yang Yu, Zhong-Zhi Yang*. Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model. Comput. Theor. Chem., 2011, 967, 26-36.

(1) Chun-Yang Yu, Li-Dong Gong, Zhong-Zhi Yang*. Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics. Front. Chem. China, 2011, 6, 287-299.

已毕业博士生4名

已毕业硕士生5名

(1) 于春阳；马丽；李善龙；周永丰；颜德岳；李珂，超支化聚合物建模软件V1.0，2019SR1055593.

(2) 李珂；于春阳；周永丰；李善龙；黄卫；颜德岳，通用性聚酰胺反渗透膜建模工具V1.0，2019SR1049936.

(3) 李善龙；于春阳；周永丰，自组装模拟分析软件，2021SR1607315.

(4) 上海交通大学，全氟磺酸质子膜建模软件，2023SR0618402.

2015 上海市优秀学术带头人（第二负责人）

2018 上海交通大学“晨星优秀青年学者-讲师”

2019 上海市自然科学一等奖（第五完成人）

本科生《无机与分析化学实验》 

本科生《高分子科学实验》

本硕博贯通课程《分子模拟的理论与实践》

本硕博贯通课程《AI赋能的分子模拟：从理论与实践》

我们是一支专注AI + 高分子理论模拟+实验的交叉科研小组，深耕两大核心方向：自主研发可描述化学反应的通用聚合物机器学习力场，依托人工智能算法实现高性能高分子材料逆向设计。研究覆盖高分子化学、凝聚态物理、光催化功能材料等多交叉领域，依托分子动力学、DPD、机器学习等计算工具，从分子层面揭示材料构效关系，实现新材料 “从计算到定向设计”。

团队长期招收博士后、硕博研究生与本科毕设 / 科研训练学生：

✅ 博士后：高分子化学 / 物理、材料、光催化、理论模拟背景博士均可申请；

✅ 硕士 / 博士：化学、化工、材料相关专业同学欢迎报考；

✅ 本科生：优秀本科生可进组参与课题、完成毕业设计。

如果你对计算模拟、人工智能、功能高分子感兴趣，欢迎投递材料至邮箱chunyangyu@sjtu.edu.cn，一起玩转计算高分子！