Ligand-like lipid interactions with membrane proteins: simulations and machine learning
File(s)
Published version
Author(s)
Hedger, George
Lyman, Edward
Rouse, Sarah L
Type
Journal Article
Abstract
Membrane lipids can bind to specific sites on membrane proteins in a ligand-like manner and modulate protein structure and function. Molecular dynamics simulations encompass a suite of approaches to identify, characterise, and explain the atomic-level mechanisms that underlie the functional effects of ligand-like lipids on membrane proteins. Simulations have shown good agreement with available structural data on lipid-protein interactions. Building on successes, simulations are now used to identify new interactions and mechanisms de novo for a given membrane protein. In this age of abundance, it is increasingly possible to analyse patterns across large groups of proteins and in ever more complex membrane environments. The dawn of machine learning approaches in lipid-protein cofolding holds considerable promise to synergistically capitalise on this availability of simulation data and uncover new facets of ligand-like lipid biology.
Date Issued
2026-04-01
Date Acceptance
2026-02-01
Citation
Current Opinion in Structural Biology, 2026, 97
ISSN
0959-440X
Publisher
Elsevier BV
Journal / Book Title
Current Opinion in Structural Biology
Volume
97
Copyright Statement
© 2026 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons. org/licenses/by/4.0/).
License URL
Publication Status
Published
Article Number
103226
Date Publish Online
2026-02-19