Linking 3D and 2D binding kinetics of membrane proteins by multiscale simulations.

ABSTRACT: Membrane proteins are among the most functionally important proteins in cells. Unlike soluble proteins, they only possess two translational degrees of freedom on cell surfaces, and experience significant constraints on their rotations. As a result, it is currently challenging to characterize the in situ binding of membrane proteins. Using the membrane receptors CD2 and CD58 as a testing system, we developed a multiscale simulation framework to study the differences of protein binding kinetics between 3D and 2D environments. The association and dissociation processes were implemented by a coarse-grained Monte-Carlo algorithm, while the dynamic properties of proteins diffusing on lipid bilayer were captured from all-atom molecular dynamic simulations. Our simulations show that molecular diff

SUBMITTER: Xie ZR 

PROVIDER: S-EPMC4253819 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature