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Qian, P., Guo, H., Yue, Y., Wang, L., Yang, X. and Guo, H. (2016) Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations. Journal of Chemical Information and Modeling, 56, 1755-1761.
https://doi.org/10.1021/acs.jcim.6b00153

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