Figure 5.

Transition network for the simulations of GC7 unbinding from DHS. (a) Transition network with its ramification explicitly indicated by black arrows (nodes are colored according to the SOM clusters). The representative conformations of neurons that characterize each branch (red circles in the network) are depicted in cartoons with the ligand in sticks. (b) Network colored according to the node betweenness centrality (from white to red, increasing values of this property), and the representative conformations of neuron 17, bottleneck for pathway 1.