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  1. Article

    Open Access

    A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

    In recent years, it has been seen that artificial intelligence (AI) starts to bring revolutionary changes to chemical synthesis. However, the lack of suitable ways of representing chemical reactions and the sc...

    Baiqing Li, Shimin Su, Chan Zhu, Jie Lin, **nyue Hu, Lebin Su… in Journal of Cheminformatics (2023)

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  2. No Access

    Article

    Reaction mechanism of organoselenium-catalyzed syn-dichlorination of alkenes: a DFT study

    A new method for the syn-dichlorination of alkenes at room temperature has been proposed by Denmark et al. The method uses diselenide (PhSeSePh) as the precatalyst, benzyltriethylammonium chloride (BnEt3NCl) as t...

    Lijun Fu, Xueli Mu, Baiqing Li in Journal of Molecular Modeling (2018)

  3. No Access

    Article

    Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase

    The production of gamma-aminobutyric acid (GABA) is catalyzed by two isoforms of glutamic acid decarboxylase (GAD), using pyridoxal 5′-phosphate (PLP) as the cofactor. Between the two enzymes, GAD67 accounts f...

    Chunling Wang, Rongxiu Zhu, Hainan Sun, Baiqing Li in Journal of Molecular Modeling (2013)