Zhang, C., L. Xie, X. Lu, R. Mao, L. Xu, and X. Xu Developing an Improved Cycle Architecture for AI-Based Generation of New Structures Aimed at Drug Discovery. Molecules, 2024. 29, DOI: 10.3390/molecules29071499.
Wang, Z., H. Shi, L. Zhou, J. Yin, H. Yin, L. Xie, and S. Chang, Research Progress in Tumor Diagnosis Based on Raman Spectroscopy. Curr Med Imaging, 2024.
Shi, H., Z. Wang, L. Zhou, Z. Xu, L. Xie, R. Kong, and S. Chang, Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules. Curr Comput Aided Drug Des, 2024.
Lu, X., L. Xie, L. Xu, R. Mao, X. Xu, and S. Chang, Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph. Computational and Structural Biotechnology Journal, 2024. 23: p. 1666-1679.
Li, B., Y. Wang, Z. Yin, L. Xu, L. Xie, and X. Xu, Decision tree-based identification of important molecular fragments for protein-ligand binding. Chem Biol Drug Des, 2024. 103(1): p. e14427.
胡帅, 孔韧, and 谢良旭, 机器学习预测化合物的雌雄激素受体活性. 现代计算机, 2023. 29(01): p. 16-21.
Zhang, Y., L. Xie, D. Zhang, X. Xu, and L. Xu, Application of Machine Learning Methods to Predict the Air Half-Lives of Persistent Organic Pollutants. Molecules, 2023. 28(22).
Zhang, D.W., L. Xie, X.S. Xu, Y. Li, and X. Xu, A Broad-Spectrum Antiviral Molecule, Protoporphyrin IX, Acts as a Moderator of HIV-1 Capsid Assembly by Targeting the Capsid Hexamer. Microbiol Spectr, 2023. 11(1): p. e0266322.
Yin, Z., W. Song, B. Li, F. Wang, L. Xie, and X. Xu, Neural networks prediction of the protein-ligand binding affinity with circular fingerprints. Technol Health Care, 2023. 31(S1): p. 487-495.
Wang, F., R. Xia, Y. Su, P. Cai, and X. Xu, Quantifying RNA structures and interactions with a unified reduced chain representation model. International Journal of Biological Macromolecules, 2023. 253: p. 127181.
Wang, F., W. Li, B. Li, L. Xie, Y. Tong, and X. Xu, cRNAsp12 Web Server for the Prediction of Circular RNA Secondary Structures and Stabilities. Int J Mol Sci, 2023. 24(4).
Sun, L., M. Zhang, L. Xie, X. Xu, P. Xu, and L. Xu, Computational prediction of Lee retention indices of polycyclic aromatic hydrocarbons by using machine learning. Chem Biol Drug Des, 2023. 101(2): p. 380-394.
Sun, L., M. Zhang, L. Xie, Q. Gao, X. Xu, and L. Xu, In silico prediction of boiling point, octanol-water partition coefficient, and retention time index of polycyclic aromatic hydrocarbons through machine learning. Chem Biol Drug Des, 2023. 101(1): p. 52-68.
Pang, M., W. He, X. Lu, Y. She, L. Xie, R. Kong, and S. Chang, CoDock-Ligand: combined template-based docking and CNN-based scoring in ligand binding prediction. BMC Bioinformatics, 2023. 24(1): p. 444.
张莉莉, 蒋益锋, 谢良旭, 孔韧, and 常珊, 蛋白质分子机器结构的特性分析及去折叠研究. 数据采集与处理, 2022. 37(05): p. 1126-1133.
宋伟, 谢建平, 高倩, 谢良旭, and 许晓军, 基于图像插值的小样本手写数字识别研究 数据采集与处理, 2022. 37(02): p. 298-307.
Xu, X., L. Jin, L. Xie, and S.-J. Chen, Landscape Zooming toward the Prediction of RNA Cotranscriptional Folding. Journal of Chemical Theory and Computation, 2022. 18(3): p. 2002-2015.
Xu, L., L. Xie, D. Zhang, and X. Xu, Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics Simulations. Molecules, 2022. 27(20).
Xie, L., K.-Y. Chan, and V.C.-Y. Li, Counterion distribution around a polyelectrolyte confined in a metal–organic framework. Molecular Simulation, 2022. 48(10): p. 926-934.
Xie, L., K.-Y. Chan, and V.C.-Y. Li, Molecular dynamics simulation of hydration and free energy of ions in nanochannels of polyelectrolyte threaded metal organic framework and the impacts on selective ion transport. Journal of Molecular Liquids, 2022. 367: p. 120553.
Ji, L., R. Mao, J. Wu, C. Ge, F. Xiao, X. Xu, L. Xie, and X. Gu, Deep Convolutional Neural Network for Nasopharyngeal Carcinoma Discrimination on MRI by Comparison of Hierarchical and Simple Layered Convolutional Neural Networks. Diagnostics (Basel), 2022. 12(10).
Hu, G., J. Chen, Y. Fan, H. Zhou, K. Guo, Z. Fang, L. Xie, L. Wang, and Y. Wang, A promoted copper-catalysed Azide-alkyne cycloaddition (CuAAC) for broad spectrum peptide-engineered implants. Chemical Engineering Journal, 2022. 427: p. 130918.
Ge, C., L. Zhang, L. Xie, R. Kong, H. Zhang, and S. Chang, COVID-19 Imaging-based AI Research - A Literature Review. Curr Med Imaging, 2022. 18(5): p. 496-508.
谢良旭, 薛亮亮, and 李峰, 神经网络的深度与宽度对药物分子pKa预测性能影响的研究. 江苏理工学院学报, 2021. 27(02): p. 1-8.
谢良旭 and 许晓军, 面向非专业学生开设“人工智能导论”通选课的教学实践与反思. 科技风, 2021(18): p. 68-69.
谢良旭, 李峰, 谢建平, and 许晓军, 基于融合神经网络模型的药物分子性质预测. 计算机科学, 2021. 48(09): p. 251-256.
Xu, L., L. Sun, L. Xie, S. Mou, D. Zhang, J. Zhu, and P. Xu, Advances in L-Type Calcium Channel Structures, Functions and Molecular Modeling. Curr Med Chem, 2021. 28(3): p. 514-524.
Wang, F., X. Feng, X. Guo, L. Xu, L. Xie, and S. Chang, Improving de novo Molecule Generation by Embedding LSTM and Attention Mechanism in CycleGAN. Front Genet, 2021. 12: p. 709500.
Ma, F., X. Zheng, L. Xie, and Z. Li, Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by Cucurbit7uril: A theoretical study. Journal of Molecular Liquids, 2021. 328: p. 115479.
Fang, Z., J. Chen, Y. Zhu, G. Hu, H. Xin, K. Guo, Q. Li, L. Xie, L. Wang, X. Shi, Y. Wang, and C. Mao, High-throughput screening and rational design of biofunctionalized surfaces with optimized biocompatibility and antimicrobial activity. Nat Commun, 2021. 12(1): p. 3757.
Yin, Z., L. Xie, S. Cao, Y. Xiao, G. Chen, Y. Jiang, W. Wei, and L. Wu, Ag/Ag2O confined visible-light driven catalyst for highly efficient selective hydrogenation of nitroarenes inpure watermedium at room temperature. Chemical Engineering Journal, 2020. 394: p. 125036.
Xie, L., L. Xu, R. Kong, S. Chang, and X. Xu, Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning. Front Pharmacol, 2020. 11: p. 606668.
Xie, L., L. Xu, S. Chang, X. Xu, and L. Meng, Multitask deep networks with grid featurization achieve improved scoring performance for protein-ligand binding. Chem Biol Drug Des, 2020. 96(3): p. 973-983.
Xie, L., M. Yang, and Z.-N. Chen, Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB). Catalysis Science & Technology, 2019. 9(4): p. 957-965.
Xie, L., H. Cheng, D. Fang, Z.N. Chen, and M. Yang, Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer. J Chem Phys, 2019. 150(4): p. 044111.
Wang, L., J. Chen, X. Zeng, P.P. Cheung, X. Zheng, L. Xie, X. Shi, L. Ren, X. Huang, and Y. Wang, Mechanistic Insights and Rational Design of a Versatile Surface with Cells/Bacteria Recognition Capability via Orientated Fusion Peptides. Adv Sci (Weinh), 2019. 6(9): p. 1801827.
Tu, Z., J. Yin, and L. Xie, Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method. J Vis Exp, 2019(149).
Gao, L., K.Y. Chan, C.V. Li, L. Xie, and J.F. Olorunyomi, Highly Selective Transport of Alkali Metal Ions by Nanochannels of Polyelectrolyte Threaded MIL-53 Metal Organic Framework. Nano Lett, 2019. 19(8): p. 4990-4996.
Zhou, Y., C. Li, J. Peng, L. Xie, L. Meng, Q. Li, J. Zhang, X.D. Li, X. Li, X. Huang, and X. Li, DNA-Encoded Dynamic Chemical Library and Its Applications in Ligand Discovery. J Am Chem Soc, 2018. 140(46): p. 15859-15867.
Xie, L., L. Shen, Z.N. Chen, and M. Yang, Efficient free energy calculations by combining two complementary tempering sampling methods. J Chem Phys, 2017. 146(2): p. 024103.
Xie, L., K.Y. Chan, and N. Quirke, Poly(ethylene glycol) (PEG) in a Polyethylene (PE) Framework: A Simple Model for Simulation Studies of a Soluble Polymer in an Open Framework. Langmuir, 2017. 33(42): p. 11746-11753.
Shen, L., L. Xie, and M. Yang, Thermodynamic properties of solvated peptides from selective integrated tempering sampling with a new weighting factor estimation algorithm. Molecular Physics, 2017. 115(7): p. 885-894.
Gao, L., G. Guo, M. Liu, Z. Tang, L. Xie, and Y. Huo, Multi-responsive, bidirectional, and large deformation bending actuators based on borax cross-linked polyvinyl alcohol derivative hydrogel. RSC Advances, 2017. 7(63): p. 40005-40014.
Xie, L. and Z.-N. Chen, Enhanced molecular dynamics simulation of the transformation between α-helix and β-hairpin structures for peptide. Molecular Physics, 2016. 114(16-17): p. 2424-2431.
Xie, L., D. Zhang, X. Liu, X. Zhang, and P. Duan, Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism? Computational and Theoretical Chemistry, 2011. 963(2): p. 344-347.