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. Author manuscript; available in PMC: 2017 Jul 5.
Published in final edited form as: Mol Simul. 2016 Jul 5;42(13):1056–1078. doi: 10.1080/08927022.2015.1132317

Figure 7.

Figure 7

Structural properties of pNPP2− from (a–b) B3LYP/MM and (c–d) DFTB3/MM simulations. The dihedral angle is the P-O-C-C angle indicated in panel (e), which illustrates a “parallel” type of configuration; in (f), a “perpendicular” configuration is illustrated. The histograms in the left (right) column are collected from the dOlgP =1.9 (3.1) Å window; note the different numbers of configurations from B3LYP/MM and DFTB3/MM windows. The vertical black line and the numerical value in each histogram indicate the result of adiabatic PMF mapping calculation for the corresponding dOlgP window.