Mesoscale computational studies of membrane bilayer remodeling by curvature-inducing proteins

TL;DR

This paper reviews computational and theoretical methods used to understand how curvature-inducing proteins remodel biological membranes at the mesoscale, linking molecular interactions to cellular membrane shapes.

Contribution

It provides a comprehensive overview of computational techniques for studying membrane remodeling by proteins, bridging molecular details and mesoscale morphologies.

Findings

Methods can be tailored to specific cellular processes

Computational models help interpret experimental data

Bridges molecular interactions with cellular membrane shapes

Abstract

Biological membranes constitute boundaries of cells and cell organelles. Physico-chemical mechanisms at the atomic scale are dictated by protein-lipid interaction strength, lipid composition, lipid distribution in the vicinity of the protein, shape and amino acid composition of the protein, and its amino acid contents. The specificity of molecular interactions together with the cooperativity of multiple proteins induce and stabilize complex membrane shapes at the mesoscale. These shapes span a wide spectrum ranging from the spherical plasma membrane to the complex cisternae of the Golgi apparatus. Mapping the relation between the protein-induced deformations at the molecular scale and the resulting mesoscale morphologies is key to bridging cellular experiments across the various length scales. In this review, we focus on the theoretical and computational methods used to understand the phenomenology underlying protein-driven membrane remodeling. The suite of methods discussed here can be tailored to applications in specific cellular settings such as endocytosis during cargo trafficking and tubulation of filopodial structures in migrating cells, which makes these methods a powerful complement to experimental studies.