Flexible Lipid Bilayers in Implicit Solvent

TL;DR

This paper introduces a minimalist, flexible-bead lipid bilayer model in implicit solvent that accurately reproduces key physical properties like interfacial tension, fluidity, and elasticity, aligning well with experimental membranes.

Contribution

It presents a novel simulation approach using flexible bead chains and a localized pair potential to mimic hydrophobic effects in lipid bilayers.

Findings

Lipids self-assemble into realistic bilayer structures.

Elastic moduli can be tuned via molecular flexibility.

The model reproduces experimental interfacial tensions.

Abstract

A minimalist simulation model for lipid bilayers is presented. Each lipid is represented by a flexible chain of beads in implicit solvent. The hydrophobic effect is mimicked through an intermolecular pair potential localized at the ``water''/hydrocarbon tail interface. This potential guarantees realistic interfacial tensions for lipids in a bilayer geometry. Lipids self assemble into bilayer structures that display fluidity and elastic properties consistent with experimental model membrane systems. Varying molecular flexibility allows for tuning of elastic moduli and area/molecule over a range of values seen in experimental systems.