Detection of allosteric signal transmission by information-theoretic analysis of protein dynamics.

ABSTRACT: Allostery offers a highly specific way to modulate protein function. Therefore, understanding this mechanism is of increasing interest for protein science and drug discovery. However, allosteric signal transmission is difficult to detect experimentally and to model because it is often mediated by local structural changes propagating along multiple pathways. To address this, we developed a method to identify communication pathways by an information-theoretical analysis of molecular dynamics simulations. Signal propagation was described as information exchange through a network of correlated local motions, modeled as transitions between canonical states of protein fragments. The method was used to describe allostery in two-component regulatory systems. In particular, the transmission from th

SUBMITTER: Pandini A 

PROVIDER: S-EPMC3290435 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature