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. 2020 Nov 24;16(12):7681–7689. doi: 10.1021/acs.jctc.0c00825

Figure 2.

Figure 2

Comparison of fitted (dashed) and original PE surfaces (solid) along a representative validation trajectory of the five-dimensional (5D) pyrazine model. S0 (black); S1 (blue); and S2 (orange).