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个人经历
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课题组致力于采用高性能计算来研究生物大分子的微观性质和功能及生物荧光探针分子的发光机理及设计。
目前，主持在研国家自然科学基金面上项目，主持完成国家自然科学基金青年项目、上海市“晨光计划”和校“展翅计划”等项目。
google scolar: https://scholar.google.com/citations?user=e4fkaVsAAAAJ&hl=zh-CN
教育经历
2009.09-2014.06 华东师范大学 精密光谱科学与技术国家重点实验室，博士
2005.09-2009.07 南京晓庄学院 物理系，学士
工作经历
2014.09 - 至今 上海工程技术大学数理与统计学院 讲师，副教授，教授
2018.09 - 2019.09 美国理海大学生命科学系 博士后
2017.10 - 2023.02 华东师范大学化学与分子工程学院 博士后
代表性科研项目
1. 国家自然科学基金面上项目，22373065，主持，在研；
2. 国家自然科学基金青年项目，21503132，主持，已结题；
3. 中国博士后科学基金面上资助，2018M632058，主持，已结题；
4. 上海市人才计划“晨光计划”，15CG59，主持，已结题；
5. 上海工程技术大学人才计划“展翅计划”，主持，已结题；
代表性论文 (2014年以来一作或通讯)
22. Y. Gao, G. Widmalm*, W. Im*, Dynamics and Interactions of OmpF Porin in an Asymmetric Bacterial Outer Membrane including LPS, ECA, and CPS. Biomacromolecules, 26, 3711, 2025
21. X. J. Zou, Y. He, Y. Gao*, J. Wang, J. Z. H. Zhang*, Understanding the Activation Mechainism of GLP-1R/GIPR by Dual agonist Tirzepatide via Moleclular Dynamics Simulation and Protein-Peptide Binding. Int. J. Biol. Macromol., 321, 146141, 2025
20. X. Y. Wu, X. Zhu, M. Fang, F. H. Qi, Z. X. Yin, J. Z. H. Zhang, S. H. Luo*, T. Zhu*, Y. Gao*, Insights into Binding Mechanisms of Potential Inhibitors Targeting PCSK9 Protein via Molecular Dynamics Simulation and Free Energy Calculation. Molecules, 30, 2962, 2025
19. J. Y. Gu, J. Xiao, X. Y. Wu, X. Zhu, H. M. Chen, J. Z. H. Zhang, T. Zhu*, Y. Gao*, Z. X. Yin*, Interaction of Magnesium Ion and Acetate Anion in Bulk Water: Toward High-Level Machine Learning Potential. Chin. J. Chem. Phys., 38, 95, 2025
18. Y. Gao, G. Widmalm*, W. Im*, Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Capsular Polysaccharides. J. Chem. Inf. Model., 63, 1592, 2023
17. C. Wang, Y. Gao*, J. Y. Gu, H. M. Chen, Z. X. Yin; H. Zhu*, T. Zhu*, Ensemble-based virtual screening of human PI4KIIIα inhibitors toward the Hepatitis C virus. Chem. Phys. Lett., 815, 140354, 2023
16. Y. Gao, B. Wang, S. Hu, T. Zhu*, J. Z. H. Zhang*, An efficient method to predict protein thermostability in alanine mutation. Phys. Chem. Chem. Phys., 24, 29629, 2022
15. X. Fang, Y. Gao*, C. Wang, H. Chen, T. Zhu*, Exploring the selective mechanism of inhibitors towards different subtypes of class I PI3K, Chem. Phys. Lett.,786, 139174, 2022
14. N. Li, Y. Gao*, F. Qiu*, T. Zhu*, Benchmark Force Fields for the Molecular Dynamic Simulation of G-Quadruplexes, Molecules, 26, 5379, 2021
13. Y. Gao, J. Lee, I. P. S. Smith, H. Lee, S. Kim, Y. Qi, J. B. Klauda, G. Widmalm, S. Khalid, W. Im*, CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides, J. Chem. Inf. Model., 61, 831, 2021
12. Y. Gao, J. Lee, G. Widmalm*, W. Im*, Modeling and simulation of bacterial outer membranes with lipopolysaccharides and enterobacterial common antigen, J. Phys. Chem. B, 124, 5948, 2020
11. Y. Gao, J. Lee, G. Widmalm*, W. Im*, Preferred conformations of lipooligosaccharides and oligosaccharides of Moraxella catarrhalis, Glycobiology, 30, 86, 2020
10. Y. Zhang, Y. Qu*, J. Wu, Y. Rui, Y. Gao*, Y. Wu*, Naphthalimide end-capping molecular rotors with different donor cores: Tuning emission in wide gamut and cell imaging, Dyes Pigments, 179, 108431, 2020
9. Z. Gao, J. Bao, S. Shi, X. Zhang, Y. Gao*, T. Zhu*, Effect of mutations on drug resistance of smoothened receptor toward inhibitors probed by molecular modeling, Chem. Phys. Lett.,741, 137126, 2020
8. B. Wang, Y. Qi, Y. Gao*, J. Z. H. Zhang*, A method for efficient calculation of thermal stability of proteins upon point mutations, Phys. Chem. Chem. Phys., 22, 8461, 2020
7. Y. Gao, T. Zhu*, J. Z. Chen*, Exploring drug-resistant mechanisms of I84V mutation in HIV-1 protease toward different inhibitors by thermodynamics integration and solvated interaction energy method, Chem. Phys. Lett.,706, 400, 2018
6. Y. Gao, T. Zhu*, C. M. Zhang, J. Z. H. Zhang, Y. Mei*, Comparison of the unfolding and. oligomerization of human prion protein under acidic and neutral environments by molecular dynamics simulations, Chem. Phys. Lett., 706, 594, 2018
5. Y. Gao*, C. M. Zhang, T. Zhu*, A test of AMBER force fields in predicting the secondary structure of alpha-Helical and beta-hairpin peptides, Chem. Phys. Lett., 679, 112, 2017
4. Y. Gao*, C. M. Zhang, J. Z. H. Zhang, Y. Mei*, Evaluation of the coupled two-dimensional main chain torsional potential in modeling intrinsically disordered proteins, J. Chem. Inf. Model., 57, 267, 2017
3. Y. Gao, Y. Mei, J. Z. H. Zhang, Treatment of hydrogen bonds in protein simulations, Advanced Materials for Renewable Hydrogen Production, Storageand Utilization, InTech, ISBN 978-953-51-2219-7, 2015
2. Y. Gao, Y. X. Li, L. R. Mou, B. B. Lin, J. Z. H. Zhang, Y. Mei, Correct folding of an alpha-helix and a beta-hairpin using a polarized 2D torsional potential, Sci. Rep.,5, 10359, 2015
1. Y. Gao, Y. X. Li, L. R. Mou, J. Z. H. Zhang, Y. Mei, Coupled two-dimensional main-chain torsional potential for protein dynamics II: performance and validation, J. Phys. Chem. B, 119, 4188, 2015
主要荣誉奖励
2025 上海工程技术大学“我心目中的好导师”
2024 上海工程技术大学勤超奖教金一等奖
2024 上海工程技术大学三八红旗手
2024 上海工程技术大学实验室工作先进工作者
2017 上海工程技术大学优秀教育工作者
主要学术组织/社会兼职
Chemical Biology & Drug Design, Chinese Journal of Chemical Physics, Current Alzheimer Research等期刊审稿人。
已毕业研究生，毕业去向：
[1] 方小牛, 2022, 药明康德；
[2] 汪晨, 2023, 药明康德；
[3] 顾嘉滢, 2024, （联合培养指导），上海羽峰科技；
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