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Related Concept Videos

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Related Experiment Video

Updated: Jun 28, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
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CHARMM-GUI Membrane Builder for Lipid Droplet Modeling and Simulation.

Stephen Gee1, Kerney Jebrell Glover2, Nathan J Wittenberg2

  • 1Departments of Biological Sciences and Bioengineering, Lehigh University, 111 Research Dr., Bethlehem, Pennsylvania, United States, 18015.

Chempluschem
|April 10, 2024
PubMed
Summary

CHARMM-GUI Membrane Builder can simulate lipid droplets (LDs) and their protein interactions. This tool aids in studying LD structure and dynamics, crucial for understanding metabolism and disease.

Keywords:
CHARMM-GUILipid DropletsMembranesMolecular DynamicsOleosin

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Area of Science:

  • Biochemistry
  • Molecular Biology
  • Computational Biology

Background:

  • Lipid droplets (LDs) are vital organelles for energy storage and metabolism in prokaryotes and eukaryotes.
  • Their structure, a neutral lipid core within a phospholipid monolayer, is key to their function.
  • LDs are implicated in diseases and explored for drug delivery, necessitating advanced study tools.

Purpose of the Study:

  • To evaluate CHARMM-GUI Membrane Builder for simulating and analyzing lipid droplet systems.
  • To investigate the behavior of triacylglycerol (TAG) within simulated LDs.
  • To assess the impact of oleosin, a plant LD protein, on LD structure.

Main Methods:

  • Utilized CHARMM-GUI Membrane Builder for all-atom simulations of LDs.
  • Employed a new TAG library with optimized headgroup parameters for accurate simulations.
  • Simulated LDs with varying TAG mole fractions and in the presence of oleosin.

Main Results:

  • Membrane Builder efficiently generated biologically relevant LD systems with short equilibration times.
  • Inserted TAG molecules self-assembled into a distinct TAG-only core within the lipid bilayer.
  • The TAG core thickness increased with TAG mole fraction, accommodating oleosin at 70% TAG without structural disruption.

Conclusions:

  • CHARMM-GUI Membrane Builder is a valuable tool for simulating and analyzing lipid droplet systems.
  • The simulation accurately models TAG aggregation and core formation within LDs.
  • This approach facilitates future studies on LD structure, dynamics, and protein interactions.