曲嘯洋
一、個(gè)人簡(jiǎn)介
曲嘯洋，藥學(xué)與醫(yī)學(xué)技術(shù)學(xué)院副教授，碩士生導(dǎo)師；入選莆田市高層次人才；共發(fā)表NatureCatalysis、JCTC、JCIM等高水平SCI論文10余篇。研究興趣：1.開(kāi)發(fā)基于物理和AI的藥物設(shè)計(jì)方法（預(yù)測(cè)蛋白質(zhì)-配體相互作用的打分函數(shù)、小分子藥物生成模型等），用于分子對(duì)接和虛擬篩選；2. 利用人工智能設(shè)計(jì)和改造金屬酶，實(shí)現(xiàn)重要藥物中間體以及化學(xué)品中間體的生物合成。
教育經(jīng)歷：
2019.9-2023.6廈門(mén)大學(xué)博士物理化學(xué)
工作經(jīng)歷：
2023.8-至今莆田學(xué)院藥學(xué)與醫(yī)學(xué)技術(shù)學(xué)院副教授
聯(lián)系方式：18638673369，郵箱：xiaoyang_qu@qq.com
二、科研項(xiàng)目
研究項(xiàng)目
1. “嵌入微觀相互作用機(jī)制的智能藥物設(shè)計(jì)方法研究”，福建省教育廳科研項(xiàng)目，2025-2027，主持，10萬(wàn)
三、科研成果
論文著作
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
獲獎(jiǎng)成果
1. 2022年廈門(mén)理論化學(xué)論壇優(yōu)秀獎(jiǎng)
2. 2022年 “趙玉芬-浙江永寧藥業(yè)”獎(jiǎng)學(xué)金
3. 2022年第十一屆復(fù)雜體系計(jì)算統(tǒng)計(jì)力學(xué)研討會(huì)優(yōu)秀墻報(bào)獎(jiǎng)
