科研成果 |
科研项目： 1. 国家自然科学基金面上项目 项目负责人 2021.01-2024.12 以咪达唑仑为探针，细胞色素P4503A4催化代谢过程机制的理论研究 2. 国家自然科学基金面上项目 项目负责人 2018.01-2021.12 乙型流感病毒通道蛋白BM2的质子传递机制的理论研究 3. 国家自然科学基金面上项目 项目负责人 2013.01-2016.12 与酗酒毒害性相关的细胞色素CYP2E1蛋白酶催化反应机理及动力学的理论研究 4. 国家自然科学基金青年基金 项目负责人 2010.01-2012.12 GSTP1酶类的作用机理及其抑制剂设计的理论研究 5. 教育部博士点专项基金项目 项目负责人 2007.01-2009.12 蛋白质结构与功能及分子间相互作用的理论研究 6. 中国医学科学院横向课题 项目负责人 2017.06-2018.06 肿瘤相关的EGFR和PDL1的靶向肽筛选 近五年的代表性学术论文： 1. Zhang, X.; Li, L.; Zheng, Q., Dissecting the Effect of Temperature on Hyperthermophilic Pf2001 Esterase Dimerization by Molecular Dynamics. Journal of Chemical Information and Modeling 2023, 63, 4762-4771. 2. Sun, M.; Lyu, L.; Zheng, Q., How does multiple substrate binding lead to substrate inhibition of CYP2D6 metabolizing dextromethorphan? A theoretical study. Physical Chemistry Chemical Physics 2023, 25, 5164-5173. 3. Liang, L.; Zheng, Q., Insights into the binding mechanism between alpha-TOH and CYP4F2: A homology modeling, molecular docking, and molecular dynamics simulation study. Journal of Cellular Biochemistry 2023, 124, 573-585. 4. Xu, D.; Zheng, Q, Theoretical investigations on the effects of mutations in important residues of NS1B on its RNA-binding using molecular dynamics simulations. Computers in Biology and Medicine 2022, 145. 5. Wang, R.; Zheng, Q., Multiple Molecular Dynamics Simulations and Energy Analysis Unravel the Dynamic Properties and Binding Mechanism of Mutants HIV-1 Protease with DRV and CA-p2. Microbiology Spectrum 2022, 10. 6. Sun, M.; Zheng, Q., The regioselectivity of the interaction between dextromethorphan and CYP2D6. Physical Chemistry Chemical Physics 2022, 24, 2234-2242. 7. Shi, N.; Zheng, Q.; Zhang, H., Molecular Basis of the Recognition of Cholesterol by Cytochrome P450 46A1 along the Major Access Tunnel. Acs Chemical Neuroscience 2022, 13, 1526-1533. 8. Li, L.; Tian, Z.; Zhou, Y.; Jia, R.; Dong, A.; Zheng, Q., Carbon ene-yne working in oxygenator: A theoretical study. Diamond and Related Materials 2022, 125. 9. Fu, T.; Zheng, Q.; Zhang, H., Investigation of the molecular and mechanistic basis for the regioselective metabolism of midazolam by cytochrome P450 3A4. Physical Chemistry Chemical Physics 2022, 24, 8104-8112. 10. Fu, T.; Zhang, H.; Zheng, Q., Molecular Insights into the Heterotropic Allosteric Mechanism in Cytochrome P450 3A4-Mediated Midazolam Metabolism. Journal of Chemical Information and Modeling 2022, 62, 5762-5770. 11. Fu, T.; Li, F.; Zhang, Y.; Yin, J.; Qiu, W.; Li, X.; Liu, X.; Xin, W.; Wang, C.; Yu, L.; Gao, J.; Zheng, Q.; Zeng, S.; Zhu, F., VARIDT 2.0: structural variability of drug transporter. Nucleic Acids Research 2022, 50, D1417-D1431. 12. Zhang, Y.; Zheng, Q., In Silico Analysis Revealed a Unique Binding but Ineffective Mode of Amantadine to Influenza Virus B M2 Channel. Journal of Physical Chemistry Letters 2021, 12, 1169-1174. 13. Wang, R.; Zheng, Q., Multiple Molecular Dynamics Simulations and Free-Energy Predictions Uncover the Susceptibility of Variants of HIV-1 Protease against Inhibitors Darunavir and KNI-1657. Langmuir 2021, 37, 14407-14418. 14. Zhang, Y.; Zhang, H.; Zheng, Q., In Silico Study of Membrane Lipid Composition Regulating Conformation and Hydration of Influenza Virus B M2 Channel. Journal of Chemical Information and Modeling 2020, 60, 3603-3615. 15. Li, L.; Jia, R.; Zheng, Q., What are the e ffects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations. Computational Materials Science 2020, 181. 16. Zhang, Y.; Zhang, H.; Zheng, Q., How Chorismatases Regulate Distinct Reaction Channels in a Single Conserved Active Pocket: Mechanistic Analysis with QM/MM (ONIOM) Investigations. Chemistry-a European Journal 2019, 25, 1326-1336. |
