Gramicidin A Channel Formation Induces Local Lipid Redistribution II: A 3D Continuum Elastic Model.

ABSTRACT: To change conformation, a protein must deform the surrounding bilayer. In this work, a three-dimensional continuum elastic model for gramicidin A in a lipid bilayer is shown to describe the sensitivity to thickness, curvature stress, and the mechanical properties of the lipid bilayer. A method is demonstrated to extract the gramicidin-lipid boundary condition from all-atom simulations that can be used in the three-dimensional continuum model. The boundary condition affects the deformation dramatically, potentially much more than typical variations in the material stiffness do as lipid composition is changed. Moreover, it directly controls the sensitivity to curvature stress. The curvature stress and hydrophobic surfaces of the all-atom and continuum models are found to be in excellent agre

SUBMITTER: Sodt AJ 

PROVIDER: S-EPMC5376118 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature