Table 3 Van der Waals energies between Mincle and the fatty acids. Averages and standard deviations for the whole simulation time.

From: Interaction of Glycolipids with the Macrophage Surface Receptor Mincle – a Systematic Molecular Dynamics Study

System

Van der Waals energy [kcal/mol]

run1

run2

C4

−5.54 ± 2.30

−6.40 ± 2.11

C8

−9.32 ± 3.31

−10.22 ± 2.77

C12

−12.62 ± 3.08

−13.11 ± 2.48

C18

−15.40 ± 3.64

−14.28 ± 4.48

2 × C4, F1

−5.87 ± 1.94

−6.13 ± 2.18

2 × C4, F2

−0.57 ± 0.87

−0.42 ± 0.70

2 × C18, F1

−12.42 ± 4.26

−14.26 ± 3.20

2 × C18, F2

−7.97 ± 4.08

−5.64 ± 2.54

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