CRC 1114 - Report Membrane Deformation by N-BAR Proteins: Extraction of membrane geometry and protein diffusion characteristics from MD simulations

TL;DR

This paper uses molecular dynamics simulations to analyze how N-BAR proteins deform membranes, extracting key parameters like diffusion rates and membrane elasticity to inform continuum models.

Contribution

It introduces a method to derive membrane deformation and protein diffusion characteristics from MD simulations for N-BAR proteins.

Findings

Protein diffusion parameters were quantified.

Membrane deformation profiles were characterized.

Elastic properties of membrane models were extracted.

Abstract

We describe simulations of Proteins and artificial pseudo-molecules interacting and shaping lipid bilayer membranes. We extract protein diffusion Parameters, membrane deformation profiles and the elastic properties of the used membrane models in preparation of calculations based on a large scale continuum model.