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Study of Enzymatic Mechanisms Using Density Functional Theory and QM/MM Methods

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Figure 2- RMSd values for the protein backbone and the substrate.
Figure 3- Root mean square fluctuations of the enzyme’s backbone and the substrate. Cyan color is lowest  RMSf and red color is highest
Figure 4- Reaction mechanism obtained for the DPP III.
Figure 5- Potential energy surface obtained for the DPP III reaction mechanism obtained using the B3LYP  density functional and the 6-311++G(2d,2p) basis set
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