Continuum molecular simulation of large conformational changes during ion-channel gating.

ABSTRACT: A modeling framework was developed to simulate large and gradual conformational changes within a macromolecule (protein) when its low amplitude high frequency vibrations are not concerned. Governing equations were derived as alternative to Langevin and Smoluchowski equations and used to simulate gating conformational changes of the Kv7.1 ion-channel over the time scale of its gating process (tens of milliseconds). The alternative equations predict the statistical properties of the motion trajectories with good accuracy and do not require the force field to be constant over the diffusion length, as assumed in Langevin equation. The open probability of the ion-channel was determined considering cooperativity of four subunits and solving their concerted transition to the open state analytical

SUBMITTER: Nekouzadeh A 

PROVIDER: S-EPMC3098872 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature