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Identify Regioselective Residues of Ginsenoside Hydrolases by Graph-Based Active Learning from Molecular Dynamics

Identifying the catalytic regioselectivity of enzymes remains a challenge. Compared to experimental trial-and-error approaches, computational methods like molecular dynamics simulations provide valuable insights into enzyme characteristics. However, the massive data generated by these simulations hi...

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Principais autores: Yi Li, Hong-Qian Peng, Meng-Liang Wen, Li-Quan Yang
פורמט: Artigo
שפה:Inglês
יצא לאור: MDPI AG 2024-07-01
סדרה:Molecules
נושאים:
ginsenoside hydrolase
regioselectivity
active learning
graph neural networks
molecular dynamics
גישה מקוונת:https://www.mdpi.com/1420-3049/29/15/3614
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