​ 刘以畅

师资介绍

刘以畅，男，汉族，1993年9月生，博士，讲师。

教育经历：

2011.09-2015.06福州，化学，学士

2016.09-2022.01福州大学，计算化学，博士

工作经历：

2022.10-至今 南通大学，药学院，讲师

研究方向：

计算机辅助药物设计，生物大体系相互作用

社会学术兼职：

无

基金项目：

国家自然科学基金面上项目，2022.01-2025.12，参与

福建省自然科学基金杰出青年项目，2019.06-2022.05，参与

固体表面物理化学国家重点实验室开放课题，2018.01-2019.12，参与

科研成果：

使用计算机模拟手段，在纳米尺度上探索水分子在固体界面上的运动规律。基于界面物理化学性质，预测水分子在复杂环境中的热力学、动力学特性，并研究这些水分子特性对蛋白、核酸、脂质、纳米材料等物质相互作用的影响。目前，围绕蛋白质表界面时间空间高度动态的水合环境，已初步发展出多尺度、高精度、普适性蛋白质水合层结构计算方法与预测策略，并将其应用于蛋白质动态结构预测、活性调节工具发现中。

以第一作者及通讯作者身份（含共同）在Sep. Purif. Technol、J. Membrane Sci、Chem. Sci、J. Mol. Liq、Carbon、ACS Appl. Mater. Interfaces、Int. J. Biol. Macromol、J. Biomol. Struct. Dyn、Mol. Divers等期刊发表专业学术论文60余篇，其中中科院JCR分区1区论文5篇，2区论文5篇。目前参与发表的论文累积被引500余次。

成果奖励：

无

代表性论文：

1. S. Xie^#, Y. Zhou^#, H. Zhu, X. Xu, H. Zhang, C. Yuan, M. Huang, P. Xu, J. Li^*,Y. Liu^*,Interface driven structural evolution on diltiazem as novel uPAR inhibitors: from in silico design to in vitro evaluation,Molecular Diversity, 2024, 20, 10908

2. Y. Jia^#,Y. Liu^#, Y. Wang, J. Li^*, G Li^*, Sialylation-induced stabilization of dynamic glycoprotein conformations unveiled by time-aligned parallel unfolding and glycan release mass spectrometry,Chemical Science, 2024, DOI: 10.1039/d4sc03672g

3. Y. Liu, Y. Zou, H. Zhu, S. Xie, J. Wu, J. Li, Effect of inhomogeneous structure on the water desalination performance of graphitic carbon nitride nanochannels: A molecular dynamics study,Journal of Molecular Liquids, 2024, 396, 123953.

4. S. Xie, G. Yang, J. Wu, L. Jiang, C. Yuan, P. Xu, M. Huang,Y. Liu*, J. Li*, In silico screening of natural products as uPAR inhibitors via multiple structure-based docking and molecular dynamics simulations,Journal of Biomolecular Structure and Dynamics, 2023, 19, 386.

5. Y. Liu, M. Song, J. Wu, S. Xie, Y. Zhou, L. Liu, M. Huang, L. Jiang, P. Xu, J. Li, Exploring the mechanism of photosensitizer conjugation on membrane perturbation of antimicrobial peptide: A multiscale molecular simulation study,International Journal of Biological Macromolecules, 2023, 247, 125698.

6. Y. Liu; S. Xie; J. Wu, L. Jiang, L. Liu, J. Li. Revealing the confinement effects of graphitic carbon nitride nanochannels on the water desalination performance.Separation and Purification Technology, 2023, 314, 123553.

7. Y. Liu, J. Wei, M. Cai, L. Jiang, L. Liu*, J. Li*. Transport behavior of water and ions through positively charged nanopores,Journal of Molecular Liquids, 2022, 119546.

8. Y. Jiang^#,Y. Liu^#, M. Wang, Z. Li, L. Su, X. Xu, C. Xing, J. Li, L. Lin, C. Lu*, H. Yang*. siRNA-Based Carrier-Free System for Synergistic Chemo/Chemodynamic /RNAi Therapy of Drug-Resistant Tumors.ACS Applied Materials & Interfaces, 2022, 14, 361.

9. Y. Liu, Z. Cheng, M. Song, L. Jiang, G. Fu, L. Liu*, J. Li*. Molecular dynamics simulation-directed rational design of nanoporous graphitic carbon nitride membranes for water desalination,Journal of Membrane Science, 2021, 620, 118869.

10. L. Liu^#,Y. Liu^#, Y. Qi, M. Song, L. Jiang, G. Fu, J. Li*, Hexagonal boron nitride with nanoslits as a membrane for water desalination: A molecular dynamics investigation,Separation and Purification Technology,2020, 251, 117409.

11. Y. Liu, D. Xie, M. Song, L. Jiang, G. Fu, L. Liu*, J. Li*. Water desalination across multilayer graphitic carbon nitride membrane: Insights from non-equilibrium molecular dynamics simulations.Carbon, 2018, 140, 131.

12. Y. Huang^#,Y. Liu^#, Y. Chen, M. Song, M. Huang, J. Xue, L. Liu*, J. Li*. Probing the interactions of phthalocyanine-based photosensitizers with model phospholipid bilayer by molecular dynamics simulations.Journal of Porphyrins and Phthalocyanines, 2018, 22, 1.