Coarse-grained simulation of full-length integrin activation (Biophysical Journal)

Integrin conformational dynamics are critical to their receptor and signaling functions in many cellular processes, including spreading, adhesion, and migration. However, assessing integrin conformations is both experimentally and computationally challenging due to limitations in resolution and dynamic sampling. Thus, structural changes that underlie transitions between conformations are largely unknown. Here, focusing on integrin ?v?3, we developed a modified form of the coarse-grained heterogeneous Elastic Network Model (hENM), which allows sampling conformations at the onset of activation, by formally separating local fluctuations from global motions.