Kasper B. Pedersen, , , Helgi I. Ingólfsson, , , Daniel P. Ramirez-Echemendia, , , Luís Borges-Araújo, , , Mikkel D. Andreasen, , , Charly Empereur-mot, , , Josef Melcr, , , Tugba N. Ozturk, , , W. F. Drew Bennett, , , Lisbeth R. Kjølbye, , , Christopher Brasnett, , , Valentina Corradi, , , 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, , , Manuel N. Melo, , , Sebastian Thallmair, , , Timothy S. Carpenter, , , Luca Monticelli, , , D. Peter Tieleman, , , Birgit Schiøtt, , , Paulo C. T. Souza*, , and , Siewert J. Marrink*,
{"title":"The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior","authors":"Kasper B. Pedersen, , , Helgi I. Ingólfsson, , , Daniel P. Ramirez-Echemendia, , , Luís Borges-Araújo, , , Mikkel D. Andreasen, , , Charly Empereur-mot, , , Josef Melcr, , , Tugba N. Ozturk, , , W. F. Drew Bennett, , , Lisbeth R. Kjølbye, , , Christopher Brasnett, , , Valentina Corradi, , , 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, , , Manuel N. Melo, , , Sebastian Thallmair, , , Timothy S. Carpenter, , , Luca Monticelli, , , D. Peter Tieleman, , , Birgit Schiøtt, , , Paulo C. T. Souza*, , and , Siewert J. Marrink*, ","doi":"10.1021/acscentsci.5c00755","DOIUrl":null,"url":null,"abstract":"<p >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.</p><p >Expanded and reparameterized Martini 3 lipidome with refined mapping improves lipid phase behavior and enables accurate simulations of complex and biologically relevant membrane systems.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 9","pages":"1598–1610"},"PeriodicalIF":10.4000,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acscentsci.5c00755","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Central Science","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acscentsci.5c00755","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
Expanded and reparameterized Martini 3 lipidome with refined mapping improves lipid phase behavior and enables accurate simulations of complex and biologically relevant membrane systems.
期刊介绍:
ACS Central Science publishes significant primary reports on research in chemistry and allied fields where chemical approaches are pivotal. As the first fully open-access journal by the American Chemical Society, it covers compelling and important contributions to the broad chemistry and scientific community. "Central science," a term popularized nearly 40 years ago, emphasizes chemistry's central role in connecting physical and life sciences, and fundamental sciences with applied disciplines like medicine and engineering. The journal focuses on exceptional quality articles, addressing advances in fundamental chemistry and interdisciplinary research.