Gating Charge Calculations by Computational Electrophysiology Simulations.

ABSTRACT: Electrical cell signaling requires adjustment of ion channel, receptor, or transporter function in response to changes in membrane potential. For the majority of such membrane proteins, the molecular details of voltage sensing remain insufficiently understood. Here, we present a molecular dynamics simulation-based method to determine the underlying charge movement across the membrane-the gating charge-by measuring electrical capacitor properties of membrane-embedded proteins. We illustrate the approach by calculating the charge transfer upon membrane insertion of the HIV gp41 fusion peptide, and validate the method on two prototypical voltage-dependent proteins, the Kv1.2 K⁺ channel and the voltage sensor of the Ciona intestinalis voltage-sensitive phosphatase, against experimen

SUBMITTER: Machtens JP 

PROVIDER: S-EPMC5389965 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature