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![[Figure 11]](qe5012fig11mag.jpg)
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Figure 11
(a) Representative snapshot extracted during the unbinding of the drug from the reversed orientation in an raMD simulation. Two relevant hydrogen bonds responsible for the stabilization of the unbinding pathway are depicted with dotted black lines, while protein and drug are depicted following the color scheme of Fig. 3 ![[link]](../../../../../../logos/arrows/d_arr.gif){kind=small} . (b, c) Distances between the atoms forming hydrogen bonds during uMD of the systems with the drug as in the crystal structure (b) and as predicted by the reversed orientation (c). |
![[Figure 11]](qe5012fig11.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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