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DOE OSTI · 3000377

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

Pedersen, Kasper B. [Aarhus University (Denmark) ]·Ingólfsson, Helgi I. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000276139143)·Ramirez-Echemendia, Daniel P. [University of Calgary, AB (Canada) ]·Borges-Araújo, Luís [Université Claude-Bernard Lyon 1 (UCBL) (France); Ecole Normale Supérieure de Lyon (France); Centre National de la Recherche Scientifique (CNRS), Lyon (France). Laboratoire de Biologie et Modélisation de la Cellule (LBMC); Institut National de la Santé et de la Recherche Médicale (INSERM), Lyon (France)] (ORCID:0000000330047750)·Andreasen, Mikkel D. [Aarhus University (Denmark) ]·Empereur-mot, Charly [University of Applied Sciences and Arts of Southern Switzerland, Lugano-Viganello (Switzerland) ] (ORCID:0000000169728225)·Melcr, Josef [University of Groningen (Netherlands)]·Ozturk, Tugba N. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000172259546)·Bennett, W. F. Drew [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000339939077)·Kjølbye, Lisbeth R. [AstraZeneca R&D Gothenburg, Mölndal (Sweden)] (ORCID:0000000328343411)·Brasnett, Christopher [University of Groningen (Netherlands)] (ORCID:0000000192351673)·Corradi, Valentina [University of Calgary, AB (Canada)]·Khan, Hanif M. [University of Calgary, AB (Canada)]·Cino, Elio A. [University of Calgary, AB (Canada)] (ORCID:0000000277843896)·Crowley, Jackson [University of Lyon (France); Centre National de la Recherche Scientifique (CNRS), Lyon (France). Molecular Microbiology and Structural Biochemistry (MMSB)]·Kim, Hyuntae [Max Planck Institute of Biophysics, Frankfurt (Germany)]·Fábián, Balázs [Max Planck Institute of Biophysics, Frankfurt (Germany)]·Borges-Araújo, Ana C. [Universidade Nova de Lisboa, Oeiras (Portugal)] (ORCID:0000000299499125)·Pavan, Giovanni M. [Politecnico di Torino (Italy)] (ORCID:0000000234738471)·Launay, Guillaume [Université Claude Bernard Lyon (France); Ecole Normale Supérieure de Lyon (France)]·Lolicato, Fabio [Heidelberg University (Germany); University of Helsinki (Finland)]·Wassenaar, Tsjerk A. [University of Groningen (Netherlands)]·Melo, Manuel N. [Universidade Nova de Lisboa, Oeiras (Portugal)] (ORCID:0000000165670513)·Thallmair, Sebastian [Frankfurt Inst. for Advanced Studies (FIAS), Frankfurt (Germany)] (ORCID:0000000233965840)·Carpenter, Timothy S. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000178489983)·Monticelli, Luca [Université de Lyon (France); Institut National de la Santé et de la Recherche Médicale (INSERM), Paris (France)] (ORCID:0000000263524595)·Tieleman, D. Peter [University of Calgary, AB (Canada)] (ORCID:0000000155070688)·Schiøtt, Birgit [Aarhus University (Denmark)] (ORCID:0000000199371562)·Souza, Paulo C. T. [Université Claude-Bernard Lyon 1 (UCBL) (France); Ecole Normale Supérieure de Lyon (France); Centre National de la Recherche Scientifique (CNRS), Lyon (France). Laboratoire de Biologie et Modélisation de la Cellule (LBMC); Institut National de la Santé et de la Recherche Médicale (INSERM), Lyon (France)] (ORCID:0000000306601301)·Marrink, Siewert J. [University of Groningen (Netherlands)] (ORCID:0000000184235277)
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Abstract

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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BibTeXRIS

Pedersen, Kasper B. [Aarhus University (Denmark) ], Ingólfsson, Helgi I. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000276139143), Ramirez-Echemendia, Daniel P. [University of Calgary, AB (Canada) ], Borges-Araújo, Luís [Université Claude-Bernard Lyon 1 (UCBL) (France); Ecole Normale Supérieure de Lyon (France); Centre National de la Recherche Scientifique (CNRS), Lyon (France). Laboratoire de Biologie et Modélisation de la Cellule (LBMC); Institut National de la Santé et de la Recherche Médicale (INSERM), Lyon (France)] (ORCID:0000000330047750), Andreasen, Mikkel D. [Aarhus University (Denmark) ], Empereur-mot, Charly [University of Applied Sciences and Arts of Southern Switzerland, Lugano-Viganello (Switzerland) ] (ORCID:0000000169728225), Melcr, Josef [University of Groningen (Netherlands)], Ozturk, Tugba N. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000172259546), Bennett, W. F. Drew [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000339939077), Kjølbye, Lisbeth R. [AstraZeneca R&D Gothenburg, Mölndal (Sweden)] (ORCID:0000000328343411), Brasnett, Christopher [University of Groningen (Netherlands)] (ORCID:0000000192351673), Corradi, Valentina [University of Calgary, AB (Canada)], Khan, Hanif M. [University of Calgary, AB (Canada)], Cino, Elio A. [University of Calgary, AB (Canada)] (ORCID:0000000277843896), Crowley, Jackson [University of Lyon (France); Centre National de la Recherche Scientifique (CNRS), Lyon (France). Molecular Microbiology and Structural Biochemistry (MMSB)], Kim, Hyuntae [Max Planck Institute of Biophysics, Frankfurt (Germany)], Fábián, Balázs [Max Planck Institute of Biophysics, Frankfurt (Germany)], Borges-Araújo, Ana C. [Universidade Nova de Lisboa, Oeiras (Portugal)] (ORCID:0000000299499125), Pavan, Giovanni M. [Politecnico di Torino (Italy)] (ORCID:0000000234738471), Launay, Guillaume [Université Claude Bernard Lyon (France); Ecole Normale Supérieure de Lyon (France)], Lolicato, Fabio [Heidelberg University (Germany); University of Helsinki (Finland)], Wassenaar, Tsjerk A. [University of Groningen (Netherlands)], Melo, Manuel N. [Universidade Nova de Lisboa, Oeiras (Portugal)] (ORCID:0000000165670513), Thallmair, Sebastian [Frankfurt Inst. for Advanced Studies (FIAS), Frankfurt (Germany)] (ORCID:0000000233965840), Carpenter, Timothy S. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States) ] (ORCID:0000000178489983), Monticelli, Luca [Université de Lyon (France); Institut National de la Santé et de la Recherche Médicale (INSERM), Paris (France)] (ORCID:0000000263524595), Tieleman, D. Peter [University of Calgary, AB (Canada)] (ORCID:0000000155070688), Schiøtt, Birgit [Aarhus University (Denmark)] (ORCID:0000000199371562), Souza, Paulo C. T. [Université Claude-Bernard Lyon 1 (UCBL) (France); Ecole Normale Supérieure de Lyon (France); Centre National de la Recherche Scientifique (CNRS), Lyon (France). Laboratoire de Biologie et Modélisation de la Cellule (LBMC); Institut National de la Santé et de la Recherche Médicale (INSERM), Lyon (France)] (ORCID:0000000306601301), Marrink, Siewert J. [University of Groningen (Netherlands)] (ORCID:0000000184235277). 2025-07-31. The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior. https://doi.org/10.1021/acscentsci.5c00755

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