Coarse-graining provides insights on the essential nature of heterogeneity in actin filaments.

ABSTRACT: Experiments have shown that actin is structurally polymorphic, but knowledge of the details of molecular level heterogeneity in both the dynamics of a single subunit and the interactions between subunits is still lacking. Here, using atomistic molecular dynamics simulations of the actin filament, we identify domains of atoms that move in a correlated fashion, quantify interactions between these domains using coarse-grained (CG) analysis methods, and perform CG simulations to explore the importance of filament heterogeneity. The persistence length and torsional stiffness calculated from molecular dynamics simulation data agree with experimental values. We additionally observe that distinct actin conformations coexist in actin filaments. The filaments also exhibit random twist angles that ar

SUBMITTER: Fan J 

PROVIDER: S-EPMC3446683 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature