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Figure 7
Positions of lactose and the water molecules in QM/MM structures optimized without (wX = wN = 0, green) or with restraints to the crystallographic data (wN = 1, wX = 3). The 2m|Fo| − D|Fc| electron density at 1.0σ is shown as a blue grid and the nuclear 2m|Fo| − D|Fc| density at 1.0σ is shown as a violet surface.

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ISSN: 2059-7983
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