Figure 4.

(a) Comparison of force fields on a sampling of eleven molecules (means; interquartile ranges). Data for 300 K (blue) and 1000 K (red) molecular dynamics are shown. MD with implicit solvation model is to the left of a dashed line, MD with explicit solvent is on the right. In each column, data for all NOEs (left bar, stars) and for transglycosidic NOEs only (right bar, diamonds) are given separately. Outliers are encircled and supplied with molecule numbers. (b) Comparison of model structures in regard to NOE predictive power of all tested force fields. Temperature and solvent models are reflected by color as shown in the legend. Quantum mechanical calculation results (black dots) are given for reference. Worst outliers are (molecules in A and force fields in B) are labeled.