曲啸洋

一、个人简介
曲啸洋,药学与医学技术学院副教授,硕士生导师;入选莆田市高层次人才;共发表NatureCatalysis、JCTC、JCIM等高水平SCI论文10余篇。研究兴趣:1.开发基于物理和AI的药物设计方法(预测蛋白质-配体相互作用的打分函数、小分子药物生成模型等),用于分子对接和虚拟筛选;2. 利用人工智能设计和改造金属酶,实现重要药物中间体以及化学品中间体的生物合成。
教育经历:
2019.9-2023.6厦门大学博士物理化学
工作经历:
2023.8-至今莆田学院药学与医学技术学院副教授
联系方式:18638673369,邮箱:xiaoyang_qu@qq.com
二、科研项目
研究项目
1. “嵌入微观相互作用机制的智能药物设计方法研究”,福建省教育厅科研项目,2025-2027,主持,10万
三、科研成果
论文著作
1. Xiaoyang Qu; Lina Dong; Ding Luo; Yubing Si; Binju Wang*, Water Network-Augmented Two-State Model for Protein−Ligand Binding Affinity Prediction. J. Chem. Inf. Model.2024, 64(7): 2263–2274.
2. Xiaoyang Qu; Lina Dong; Yubing Si; Yuan Zhao; Qiantao Wang*; Peifeng Su; Binju Wang*, Reliable Prediction of the Protein-Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase. J. Chem. Theory Comput.2022, 18 (3), 1692–1700.
3. Xiaoyang Qu; Lina Dong; Jinyan Zhang; Yubing Si; Binju Wang*, Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules. J. Chem. Inf. Model.2022, 62 (18), 4369–4379.
4. Wei Peng; Xiaoyang Qu; Sason Shaik*; Binju Wang*, Deciphering the Oxygen Activation Mechanism at the CuC Site of Particulate Methane Monooxygenase. Nat. Catal. 2021, 4 (4), 266–273.
5. Tianyong Liu; Xiaoyang Qu; Yuqin Zhang; Xiaohang Wang; Qian Dang; Xingxing Li; Binju Wang; Shaobin Tang*; Yi Luo; Jun Jiang*, Regulating the charge densities of s-Block calcium single-atom site catalysts for efficient N2 activation and reduction. Chem. Eng. J. 2023, 457, 141187.
6. Ding Luo; Dandan Liu;Xiaoyang Qu; Lina Dong; Binju Wang*, Regulating the charge densities of s-Block calcium single-atom site catalysts for efficient N2 activation and reduction. J. Chem. Inf. Model. 2024, 64(6): 1892–1906.
7. Lina Dong; Shuai Shi;Xiaoyang Qu; Ding Luo; Binju Wang*, Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph.Phys. Chem. Chem. Phys.2023, 25, 24110-24120.
8. Dong Lina; Qu Xiaoyang; Zhao Yuan; Wang Binju Prediction of Binding Free Energy of Protein–Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method. ACS Omega2021, 6 (48), 32938–32947.
9. Dong Lina; Qu Xiaoyang; Wang Binju XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein–Ligand Scoring and Ranking. ACS Omega2022, 7 (25), 21727–21735.
四、其他
获奖成果
1. 2022年厦门理论化学论坛优秀奖
2. 2022年 “赵玉芬-浙江永宁药业”奖学金
3. 2022年第十一届复杂体系计算统计力学研讨会优秀墙报奖