黄姝姮工学博士副教授硕士生导师

邮箱：shhuang@hainanu.edu.cn

于2022年10月通过高层次人才引进到海南大学药学院工作至今

1.教育背景

2011.9-2015.6 重庆大学 生物工程学院 工学学士

2015.9-2018.6 重庆大学 生物工程学院 理学硕士

2018.6-2022.9 重庆大学 生物工程学院 工学博士

2021.4-2022.5 多伦多大学 医学院 博士联培

2.教学情况

计算机辅助药物设计

3.科研情况

主要研究领域为计算机辅助药物设计、计算化学和生物信息学等。主要研究方向：1）通过引入人工智能、理论化学和生物信息学等学科技术进行新药设计和筛选；2）采用理论计算模拟等方法揭示生物分子作用机理及与小分子识别机制。先后发表SCI收录论文三十余篇，其中第一/通讯作者十余篇。参与国家自然科学基金等多项省部级以上科研项目。

4.研究领域

计算机辅助药物设计、计算化学和生物信息学

5.代表性成果

1）Huang, Shuheng; Mei, Hu*; Lu, Laichun*; Qiu, Minyao; Liang, Xiaoqi; Xu, Lei; Kuang, Zuyin; Heng, Yu; Pan, Xianchao*; De Novo Molecular Design of Caspase-6 Inhibitors by a Gru-Based Recurrent Neural Network Combined with a Transfer Learning Approach,Pharmaceuticals, 2021, 14

2）Huang, Shuheng; Mei, Hu*; Lu, Laichun*; Kuang, Zuyin; Heng, Yu; Xu, Lei; Liang, Xiaoqi; Qiu, Minyao; Pan, Xianchao*; Conformational Transitions of Caspase-6 in Substrate-Induced Activation Process Explored by Perturbation-Response Scanning Combined with Targeted Molecular Dynamics, Computational and Structural Biotechnology Journal, 2021, 19

3）Huang, Shuheng^#; Zhang, Duo^#; Mei, Hu*; Kevin, MuliadiYeremia; Qu, Sujun; Pan, Xianchao; Lu, Laichun*; Smd-Based Interaction-Energy Fingerprints Can Predict Accurately the Dissociation Rate Constants of Hiv-1 Protease Inhibitors,Journal of Chemical Information and Modeling, 2018, 59

4）Huang, Shuheng; Wang, Zhe*; Wang, Fanmao; Liu, Feng; Barati, Mansoor; Heat Transfer Properties and Molecular Mechanisms of Cuspidine (Ca4si2o7f2): An Atomic-Scale Molecular Dynamics Study, Chemical Engineering Science, 2022, 253

5）Huang, Shuheng^#; Chen, Linxin^#; Mei, Hu*; Zhang, Duo; Shi, Tingting; Kuang, Zuyin; Heng, Yu; Xu, Lei; Pan, Xianchao*; In Silico Prediction of the Dissociation Rate Constants of Small Chemical Ligands by 3d-Grid-Based Volsurf Method,Int J Mol Sci, 2020, 21

6）Huang, Shuheng; Gao, Yingjie; Zhang, Xuelian; Lu, Ji; Wei, Jun; Mei, Hu; Xing, Juan*; Pan, Xianchao*; Development of simple and accurate in silico ligand-based models for predicting ABCG2 inhibition, Frontiers in Chemistry, 2022, 10

7）Huang, Shuheng; Mei, Hu*; Zhang, Duo; Shi, Tingting; Chen, Linxin; Kuang, Zuyin; Heng, Yu; Pan, Xianchao; Lu, Laichun; Subtle Differences in Chemical Pattern between Human Toll-Like Receptor 8 Agonists and Antagonists: Emerging Chemical Patterns Analysis,Chemical biology & drug design, 2019, 94

8）Huang, Shuheng; Mei, Hu*; Zhang, Duo; Ren, Yubin; Kevin, MuliadiYeremia; Pan, Xianchao; The Emerging Chemical Patterns Applied in Predicting Human Toll-Like Receptor 8 Agonists,MedChemComm, 2018, 9

9）Huang, Shuheng; Mei, Hu*; Chen, Linxin; Shi, Tingting; Kuang, Zuyin; Heng, Yu; Zhang, Yonghong; Lu, Laichun*; Computational Insight into the Conformational Transition of Human Toll-Like Receptor 8 in the Agonist-Induced Activation Processes,Journal of biomolecular structure & dynamics, 2020, 38

10）Wang, Zhe;Huang, Shuheng*; Yu, Yue; Wen, Guanghua*; Tang, Ping; Hou, Zibin; Comprehensive Understanding of the Microstructure and Volatilization Mechanism of Fluorine in Silicate Melt,Chemical Engineering Science, 2021, 243

11）Wang, Zhe; Wen, Guanghua*; Liu, Qiang; Tang, Ping; Jiang, Wenbo;Huang, Shuheng*; A Comprehensive Investigation on the Microstructure and Thermal Conductivity of Cao-Al2o3 Based Mold Slags: Equilibrium Molecular Dynamics Simulations,Metallurgical and Materials Transactions B-Process Metallurgy and Materials Processing Science, 2021, 52

12）Zhang, Duo^#;Huang, Shuheng^#; Mei, Hu*; Chen, Linxin; Kevin, MuliadiYeremia; Shi, Tingting; Protein–Ligand Interaction Fingerprints for Accurate Prediction of Dissociation Rates of P38 Mapk Type Ii Inhibitors,Integrative Biology, 2019, 11

13）Xing, Juan^#;Huang, Shuheng^#; Heng, Yu; Mei, Hu; Pan, Xianchao*; Computational Insights into Allosteric Conformational Modulation of P-Glycoprotein by Substrate and Inhibitor Binding,Molecules, 2020, 25

14）Huang, Shuheng; Pomès, Régis*; Liang, Anna; Banh, Richard L.; Huang, Jingjing; Mechanistic Understanding of Lysosomal Integral Membrane Protein-2 (Limp-2/Scarb2)-Mediated Cholesterol Transport Regulation, Biophysical Journal, 2022, 121