Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F0-ATPase.

ABSTRACT: The molecular origin of the action of the F(0) proton gradient-driven rotor presents a major puzzle despite significant structural advances. Although important conceptual models have provided guidelines of how such systems should work, it has been challenging to generate a structure-based molecular model using physical principles that will consistently lead to the unidirectional proton-driven rotational motion during ATP synthesis. This work uses a coarse-grained (CG) model to simulate the energetics of the F(0)-ATPase system in the combined space defined by the rotational coordinate and the proton transport (PTR) from the periplasmic side (P) to the cytoplasmic side (N). The model establishes the molecular origin of the rotation, showing that this effect is due to asymmetry in the energet

SUBMITTER: Mukherjee S 

PROVIDER: S-EPMC3443130 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature