Insights into lipid-protein interactions from computer simulations

D. P. Tieleman*, B. I. Sejdiu, E. A. Cino, P. Smith, E. Barreto-Ojeda, H. M. Khan, V. Corradi

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

13 Citations (Scopus)


Lipid-protein interactions play an important direct role in the function of many membrane proteins. We argue they are key players in membrane structure, modulate membrane proteins in more subtle ways than direct binding, and are important for understanding the mechanism of classes of hydrophobic drugs. By directly comparing membrane proteins from different families in the same, complex lipid mixture, we found a unique lipid environment for every protein. Extending this work, we identified both differences and similarities in the lipid environment of GPCRs, dependent on which family they belong to and in some cases their conformational state, with particular emphasis on the distribution of cholesterol. More recently, we have been studying modes of coupling between protein conformation and local membrane properties using model proteins. In more applied approaches, we have used similar methods to investigate specific hypotheses on interactions of lipid and lipid-like molecules with ion channels. We conclude this perspective with some considerations for future work, including a new more sophisticated coarse-grained force field (Martini 3), an interactive visual exploration framework, and opportunities to improve sampling.

Original languageEnglish
Pages (from-to)1019-1027
Number of pages9
JournalBiophysical Reviews
Issue number6
Publication statusPublished - Dec 2021


  • Lipid-protein interactions
  • Martini
  • Membrane proteins
  • Molecular dynamics simulations


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