Structure and Ion Permeation of the Gramicidin Channel using Molecular Dynamics
12 Apr 2004 | Online Presentations | Contributor(s): Toby Allen
Molecular dynamics (MD) has become an essential tool for obtaining microscopic insight into biological function. The gramicidin channel as an excellent benchmark system for this purpose. Using extensive MD simulations with explicit solvent and membrane, we determine the backbone structure and side-chain rotameric states compliant with solid-state Nuclear Magnetic Resonance and fluorescence spectroscopic observations.