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. 2023 May 10;28(10):4006. doi: 10.3390/molecules28104006

Figure 7.

Figure 7

Water reorientation dynamics of TIP3P solvent for 5-t2 when switching from MM and MULL(solv) to SQM/MM. Raw data are shown in gray; fit for MM in red and fit for MULL(solv) in blue. The fit parameters (ΔU0 in kcal/mol, τ in fs) are listed in the inset; cf. Equation (14).