Peeking at G-protein-coupled receptors through the molecular dynamics keyhole

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Molecular dynamics is a state of the art computational tool for the investigation of biophysics phenomenon at a molecular scale, as it enables the modeling of dynamic processes, such as conformational motions, molecular solvation and ligand binding. The recent advances in structural biology have led to a bloom in published G-protein-coupled receptor structures, representing a solid and valuable resource for molecular dynamics studies. During the last decade, indeed, a plethora of physiological and pharmacological facets of this membrane protein superfamily have been addressed by means of molecular dynamics simulations, including the activation mechanism, allosterism and, very recently, biased signaling. Here, we try to recapitulate some of the main contributions that molecular dynamics has recently produced in the field.

Original languageEnglish
Pages (from-to)599-610
Number of pages12
JournalFuture Medicinal Chemistry
Issue number6
Early online date19 Mar 2019
Publication statusPublished - Mar 2019
Externally publishedYes

Bibliographical note

This work is licensed under the Creative Commons Attribution 4.0 License.


  • allosterism
  • biased agonism
  • class B GPCRs
  • GPCRs
  • ligand binding
  • molecular dynamics
  • solvation

ASJC Scopus subject areas

  • Molecular Medicine
  • Pharmacology
  • Drug Discovery


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