Article Dans Une Revue ACS Central Science Année : 2025

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior

Kasper B Pedersen
Helgi I Ingólfsson
Daniel P Ramirez-Echemendia
Mikkel D Andreasen
Charly Empereur-Mot
Josef Melcr
Tugba N Ozturk
W. Bennett
Lisbeth R Kjølbye
Christopher Brasnett
Valentina Corradi
  • Fonction : Auteur
Hanif M Khan
Elio A Cino
Jackson Crowley
Hyuntae Kim
Balázs Fábián
Ana C Borges-Araújo
Giovanni M Pavan
Guillaume Launay
Fabio Lolicato
Tsjerk A Wassenaar
  • Fonction : Auteur
Manuel N Melo
Sebastian Thallmair
Timothy S Carpenter
D. Peter Tieleman
Birgit Schiøtt
Siewert J Marrink

Résumé

Lipid membranes are central to cellular life. Complementing experiments, computational modeling has been essential in unraveling complex lipid-biomolecule interactions, crucial in both academia and industry. The Martini model, a coarse-grained force field for efficient molecular dynamics simulations, is widely used to study membrane phenomena but has faced limitations, particularly in capturing realistic lipid phase behavior. Here, we present refined Martini 3 lipid models with a mapping scheme that distinguishes lipid tails that differ by just two carbon atoms, enhancing the structural resolution and thermodynamic accuracy of model membrane systems including ternary mixtures. The expanded Martini lipid library includes thousands of models, enabling simulations of complex and biologically relevant systems. These advancements establish Martini as a robust platform for lipid-based simulations across diverse fields.

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Dates et versions

hal-04880477 , version 1 (10-01-2025)
hal-04880477 , version 2 (20-12-2025)

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Kasper B Pedersen, Helgi I Ingólfsson, Daniel P Ramirez-Echemendia, Luís Borges-Araújo, Mikkel D Andreasen, et al.. The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior. ACS Central Science, 2025, 11 (9), pp.1598−1610. ⟨10.1021/acscentsci.5c00755⟩. ⟨hal-04880477v2⟩
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