FIGURE 6.

Interstrand distance for the model Aβ16−22 protofilament in the absence and presence of the inhibitor for each of the configurations (ConfA, B, C, and D) shown in Fig. 5 b. For the protofilament alone, the average value of the interstrand distance in our trajectories converges to the value reported by Tycko and co-workers (24). In the cases where the inhibitor simply binds to the edge of the protofilament (Conf A) or binds on the exposed face of the protofilament (Conf C), the interstrand distances remain mostly unaffected. In binding scenarios B and D, where the inhibitor intercalates between the layers and strands, respectively, the distance between protofilament strands is perturbed.