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  1. No Access

    Article

    Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A

    E76A mutations of SHP2 have been reported to associate with genetic developmental diseases and cancers, and TNO155 is one of the effective inhibitors targeted to the allosteric site 1, which has already entered t...

    Longhua Yang, Huijian Zhao, Fanru Yuan, Mengguo Chen, Nannan Ma… in Molecular Diversity (2024)

  2. No Access

    Article

    Quantum chemical insight into the reactivity of 1,3-dipoles on coronene as model for nanographenes

    In this paper, we present a systematic investigation into reactivity of 1,3-dipoles on coronene as model for nanographenes using the density functional theory (DFT). The calculations show that the dipole natur...

    Yanli Yuan, Peiyu Chen, Longhua Yang, Yan Ju… in Russian Journal of Physical Chemistry A (2016)

  3. No Access

    Article

    The reaction mechanisms of boron amidinate and small molecules: a density function theory study

    Density functional theory calculations have been carried out to explore the reaction mechanisms for the reactions of “frustrated Lewis pairs” (FLPs) with small molecules. Four reactions were studied in the pre...

    Longhua Yang, **ngye Ren, Hongming Wang, Ning Zhang… in Research on Chemical Intermediates (2012)