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

IF 10.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
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*, 
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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.

马提尼3脂质体:扩展和细化参数改善脂相行为
脂质膜是细胞生命的核心。作为实验的补充,计算模型在揭示复杂的脂质-生物分子相互作用方面是必不可少的,在学术界和工业界都是至关重要的。Martini模型是一种用于高效分子动力学模拟的粗粒度力场,被广泛用于研究膜现象,但存在局限性,特别是在捕捉真实的脂相行为方面。在这里,我们提出了一种精细的Martini 3脂质模型,该模型具有一种映射方案,可以区分仅两个碳原子不同的脂质尾部,从而提高了包括三元混合物在内的模型膜系统的结构分辨率和热力学精度。扩展的马提尼脂质库包括数千个模型,能够模拟复杂的和生物相关的系统。这些进步使Martini成为一个强大的平台,可以在不同领域进行基于脂质的模拟。扩展和重新参数化的Martini 3脂质体与精细绘图改善脂相行为,使复杂的和生物相关的膜系统的精确模拟。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
ACS Central Science
ACS Central Science Chemical Engineering-General Chemical Engineering
CiteScore
25.50
自引率
0.50%
发文量
194
审稿时长
10 weeks
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.
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