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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Hlavní autoři:	Yi Li, Hong-Qian Peng, Meng-Liang Wen, Li-Quan Yang
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2024-07-01
Edice:	Molecules
Témata:	ginsenoside hydrolase regioselectivity active learning graph neural networks molecular dynamics
On-line přístup:	https://www.mdpi.com/1420-3049/29/15/3614
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