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. Author manuscript; available in PMC: 2020 Sep 26.
Published in final edited form as: J Phys Chem B. 2019 Sep 18;123(38):8065–8073. doi: 10.1021/acs.jpcb.9b08178

Figure 2.

Figure 2.

(left) Representative structure of Michaelis complex between the 3MO substrate and TropB active site from DFTB3/MM simulations. The peroxyl hydrogen atom is hidden from view. The main chain is represented by an aqua ribbon. (right) The product complex from DFTB3/MM simulations