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Molecular Dynamics-Powered Hierarchical Geometric Deep Learning Framework for Protein-Ligand Interaction

Mingquan Liu,Shuting Jin, Houtim Lai,Longyue Wang,Jianmin Wang, Zhixiang Cheng,Xiangxiang Zeng

IEEE Transactions on Computational Biology and Bioinformatics(2025)

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Key words
Protein-ligand interactions,Molecular dynamics,Geometric deep learning,Pre-training
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