Simulating G protein-coupled receptors in native-like membranes: from monomers to oligomers

Methods Cell Biol. 2013:117:63-90. doi: 10.1016/B978-0-12-408143-7.00004-9.


G protein-coupled receptors (GPCRs) are one of the most relevant superfamilies of transmembrane proteins as they participate in an important variety of biological events. Recently, the scientific community is witnessing an advent of a GPCR crystallization age along with impressive improvements achieved in the field of computer simulations during the last two decades. Computer simulation techniques such as molecular dynamics (MD) simulations are now frequent tools to study the dynamic behavior of GPCRs and, more importantly, to model the complex membrane environment where these proteins spend their lifetime. Thanks to these tools, GPCRs can be simulated not only longer but also in a more "physiological" fashion. In this scenario, scientists are taking advantage of such advances to approach certain phenomena such as GPCR oligomerization occurring only at timescales not reachable until now. Thus, despite current MD simulations having important limitations today, they have become an essential tool to study key biophysical properties of GPCRs and GPCR oligomers.

Keywords: Dimerization; G protein-coupled receptor; Lipid bilayer; Membrane; Molecular dynamics; Oligomerization.

MeSH terms

  • 1,2-Dipalmitoylphosphatidylcholine / chemistry
  • Cholesterol / chemistry
  • Dimyristoylphosphatidylcholine / chemistry
  • Humans
  • Lipid Bilayers*
  • Molecular Dynamics Simulation*
  • Phosphatidylcholines / chemistry
  • Protein Conformation
  • Protein Multimerization
  • Receptors, Serotonin, 5-HT2 / chemistry*
  • Software*


  • Lipid Bilayers
  • Phosphatidylcholines
  • Receptors, Serotonin, 5-HT2
  • 1,2-Dipalmitoylphosphatidylcholine
  • 1,2-linoleoylphosphatidylcholine
  • Cholesterol
  • 1-palmitoyl-2-oleoylphosphatidylcholine
  • Dimyristoylphosphatidylcholine