Computational Studies of Lipid Droplets

J Phys Chem B. 2022 Mar 24;126(11):2145-2154. doi: 10.1021/acs.jpcb.2c00292. Epub 2022 Mar 9.


Lipid droplets (LDs) are intracellular organelles whose primary function is energy storage. Known to emerge from the endoplasmic reticulum (ER) bilayer, LDs have a unique structure with a core consisting of neutral lipids, triacylglycerol (TG) or sterol esters (SE), surrounded by a phospholipid (PL) monolayer and decorated by proteins that come and go throughout their complex lifecycle. In this Feature Article, we review recent developments in computational studies of LDs, a rapidly growing area of research. We highlight how molecular dynamics (MD) simulations have provided valuable molecular-level insight into LD targeting and LD biogenesis. Additionally, we review the physical properties of TG from different force fields compared with experimental data. Possible future directions and challenges are discussed.

Publication types

  • Research Support, N.I.H., Extramural
  • Review

MeSH terms

  • Endoplasmic Reticulum* / metabolism
  • Lipid Droplets* / metabolism
  • Lipid Metabolism
  • Molecular Dynamics Simulation
  • Phospholipids / metabolism
  • Triglycerides


  • Phospholipids
  • Triglycerides