Coarse-Grained Simulation of Full-Length Integrin Activation.

ABSTRACT: 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 because of limitations in resolution and dynamic sampling. Thus, structural changes that underlie transitions between conformations are largely unknown. Here, focusing on integrin αvβ₃, 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. Both local fluctuations and global motions are extracted from all-atom molecular dynamics simulations of the full-length αv

SUBMITTER: Bidone TC 

PROVIDER: S-EPMC6428961 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature