Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations

Area of Science:

• Computational chemistry
• Biophysics
• Molecular modeling

Background:

• Generating lipid bilayers for molecular simulations is complex, especially for multicomponent membranes.
• Controlling lipid composition and achieving system equilibration (microseconds) are significant challenges.

Purpose of the Study:

• To present a versatile and simple method for constructing membrane-containing systems for simulations.
• To enable efficient generation of equilibrated atomistic models for multicomponent membranes.

Main Methods:

• Utilized preset, coarse-grain lipid templates for membrane construction.
• Allowed on-the-fly generation of simple lipids via command-line specification (headgroup, linker, tails).
• Employed reverse transformation to obtain relaxed atomistic models after equilibration.

Main Results:

• The INSert membrANE (INSANE) program simplifies the creation of complex lipid bilayers.
• Efficiently generates equilibrated atomistic models for multicomponent membranes.
• Provides a survey of lipid properties for computational lipidomics.

Conclusions:

• The INSANE method offers a significant advancement in building and equilibrating complex membrane systems for simulations.
• Facilitates efficient generation of atomistic models, crucial for studying membrane behavior.
• Supports the burgeoning field of computational lipidomics.