CHARMM‐GUI Membrane Builder for Lipid Droplet Modeling and Simulation

Author:

Gee Stephen1ORCID,Glover Kerney Jebrell2ORCID,Wittenberg Nathan J.2ORCID,Im Wonpil12ORCID

Affiliation:

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

2. Department of Chemistry Lehigh University 6 E. Packer Ave Bethlehem Pennsylvania United States 18015

Abstract

AbstractLipid droplets (LDs) are organelles that are necessary for eukaryotic and prokaryotic metabolism and energy storage. They have a unique structure consisting of a spherical phospholipid monolayer encasing neutral lipids such as triacylglycerol (TAG). LDs have garnered increased interest for their implications in disease and for drug delivery applications. Consequently, there is an increased need for tools to study their structure, composition, and dynamics in biological contexts. In this work, we utilize CHARMM‐GUI Membrane Builder to simulate and analyze LDs with and without a plant LD protein, oleosin. The results show that Membrane Builder can generate biologically relevant all‐atom LD systems with relatively short equilibration times using a new TAG library having optimized headgroup parameters. TAG molecules originally inserted into a lipid bilayer aggregate in the membrane center, forming a TAG‐only core flanked by two monolayers. The TAG‐only core thickness stably grows with increasing TAG mole fraction. A 70 % TAG system has a core that is thick enough to house oleosin without its interactions with the distal leaflet or disruption of its secondary structure. We hope that Membrane Builder can aid in the future study of LD systems, including their structure and dynamics with and without proteins.

Funder

National Science Foundation

National Institutes of Health

Publisher

Wiley

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. All-Atom Membrane Builder via Multiscale Simulation;Journal of Chemical Information and Modeling;2024-09-09

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