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Yao, J.,(通讯作者)Wang X, Luo H, & Gu P., Understanding the catalytic mechanism and the nature ofthe transition state of an attractive drug-target enzyme (shikimate kinase) by quantum mechanical/molecular mechanical (QM/MM) studies. Chem. - Eur. J.2017, 23(64), 16380.
Yao, J.,(通讯作者)Luo, H., Wang, X., Understanding the Catalytic Mechanism and the Substrate Specificity of an Engineered Gluten Hydrolase by QM/MM Molecular Dynamics and Free Energy Simulations.J. Chem. Inf. Model.2017, 57, 1179-1186.
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