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The Journal of Physical Chemistry Letters|March 10, 2016
Amide Rotation Hindrance Predicts Proteolytic Resistance of Cystine-Knot PeptidesYanzi Zhou, Daiqian Xie, Yingkai ZhangJournal of Chemical Information and Modeling|April 15, 2022
Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer LearningDongdong Zhang, Song Xia, Yingkai ZhangJournal of Chemical Theory and Computation|October 26, 2023
Integrated Molecular Modeling and Machine Learning for Drug DesignSong Xia, Eric Chen, Yingkai ZhangChemical Science|May 28, 2026
End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformersChao Han, Xiaolin Pan, Yingkai ZhangJournal of Chemical Information and Modeling|January 17, 2025
Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual ScreeningSong Xia, Yaowen Gu, Yingkai ZhangThe Journal of Physical Chemistry. B|June 17, 2010
Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulationsYanzi Zhou, Shenglong Wang, Yingkai ZhangJournal of Chemical Information and Modeling|March 4, 2026
Fine-Tuning DiffDock-L for Allosteric Kinase DockingEric Chen, Justin Green, Yingkai ZhangJournal of the American Chemical Society|March 4, 2008
How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulationsPo Hu, Shenglong Wang, Yingkai ZhangCommunications Chemistry|November 12, 2025
Topological deep learning for enhancing peptide-protein complex predictionXuhang Dai, Rui Wang, Yingkai ZhangJournal of Chemical Theory and Computation|January 6, 2023
Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental PropertiesSong Xia, Dongdong Zhang, Yingkai ZhangPageof 769