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Module: membranefusion

Description Usage
a set of collective variables that induces different steps in the MF process
Authors: Ary Lautaro Di Bartolo and Diego Masone used in 0 tutorialsused in 0 eggs

Details

Membrane fusion process, when two separate membranes merge, is crucial in life. The fusion of lipid bilayers follows a series of discrete steps with two relevant intermediates: hemifusion structures and fusion pores. The hemifusion structures mix lipids from the involved membranes without cargo exchange, while the fusion pore require an aqueous channel to connect the contents.

To study the hemifusion stage computationally, Hub and Awasthi developed a CV that initially nucleated hydrophilic pores in lipid bilayers (see second paper cited below) and later extended it to induce the hemifusion stalks (see fourth paper cited below). Di Bartolo and Masone implemented that CV in PLUMED (see first paper cited below).

Then, to nucleate and expand the fusion pore, based on Hub's work in single lipid bilayers (see third paper cited below), Di Bartolo and Masone implemented two others CVs to nucleate and expand fusion pores.

Installation

This module is not installed by default. Add --enable-modules=membranefusion to your './configure' command when building PLUMED to enable these features.

Usage

This module contains three CVs to:

Actions

The following actions are part of this module

COLVAR

Name Description Tags
FUSIONPOREEXPANSIONP A CV for inducing the expansion of a fusion pore from a nucleated fusion pore. COLVAR
FUSIONPORENUCLEATIONP A CV for inducing the nucleation of the fusion pore from a hemifusion stalk. COLVAR
MEMFUSIONP Calculate a CV that can induce the formation of the hemifusion stalk between two initially flat and planar bilayers. COLVAR

References

More information about this module is available in the following articles: