Xiaoqin Zou, PhD

Research interests

• Protein-ligand interactions
• Protein-protein interactions
• Computer-aided drug design
• Modeling of quantitative structure-function relationships of membrane proteins

Research summary

Dr. Xiaoqin Zou’s research focuses on developing cutting-edge computational and theoretical methods to predict protein interactions. Understanding how proteins recognize and bind other molecules is key to molecular recognition and rational drug design. Her work integrates physics-based molecular docking, bioinformatics, and artificial intelligence (AI) techniques. Dr. Zou also actively collaborates with experimental scientists to apply her models to real-world challenges, including structure-based drug design for cardiovascular and neurodegenerative diseases, cancer, antibiotic resistance, and more.

Lab staff

• Dr. Rui Duan, Research Scientist, Ph.D.
• Dr. Liming Qiu, Research Scientist, Ph.D.
• Dr. Xianjin Xu, Research Scientist, Ph.D.
• Abeeb Ajibade, Ph.D. student, B.S.
• Claire Guo, Rock Bridge High School student

Select publications

• Duan R, Xu X, Qiu L, Zhang S, Zou X. Performance of Hybrid Strategies Combining MDockPP and AlphaFold2 in CAPRI Rounds 4755. Proteins: Structure, Function and Bioinformatics, Special Issue on the 7th CAPRI Evaluations (invited), 2025. doi: 10.1002/prot.26805.
• Xu X, Kao W-L, Wang A, Lee, H-J, Duan R, Holmes H, Gallazzi F, Ji J, Sun H, Heng X, Zou X. In silico screening of protein-binding peptides with an application to developing peptide inhibitors against antibiotic resistance. PNAS Nexus, 3(12):541, 2024.
• Xianjin Xu, Xiaoqin Zou*. Predicting protein-peptide complex structures by accounting for peptide flexibility and physicochemical environment. Journal of Chemical Information and Modeling, 62: 27–39, 2022.
• Zhang G, Xu X, Jia Z, Geng Y, Liang H, Shi J, Marras M, Abella C, Magleby KL, Silva JR, Chen J, Zou X, Cui J. An allosteric modulator activates BK channels by perturbing coupling between Ca2+ binding and pore opening. Nature Communications, 13:6784, 2022.
• Lin Y, Grinter SZ, Lu Z, Xu X, Wang HZ, Liang H, Hou P, Gao J, Clausen C, Shi J, Zhao W, Ma Z, Liu Y, White K, Zhao L, Kang PW, Zhang G, Cohen IS, Zou X, Cui J. Modulating the voltage sensor of a cardiac potassium channel shows antiarrhythmic effects. Proceedings of National Academy of Sciences USA, 118: e2024215118, 2021.