Martini 3 Coarse-Grained Force Field for Cholesterol

Cholesterol plays a crucial role in biomembranes by regulating various properties, such as fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the Martini model, Martini 3, offers significant improvements in interaction balance, molecular packing, and inclusio...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2023-10, Vol.19 (20), p.7387-7404
Main Authors: Borges-Araújo, Luís, Borges-Araújo, Ana C., Ozturk, Tugba Nur, Ramirez-Echemendia, Daniel P., Fábián, Balázs, Carpenter, Timothy S., Thallmair, Sebastian, Barnoud, Jonathan, Ingólfsson, Helgi I., Hummer, Gerhard, Tieleman, D. Peter, Marrink, Siewert J., Souza, Paulo C. T., Melo, Manuel N.
Format: Article
Language:English
Subjects:
BASIC BIOLOGICAL SCIENCES
Biochemistry, Molecular Biology
Biomolecular Systems
Biophysics
Chemical Sciences
Cholesterol
Computer Science
Hydrophobicity
Life Sciences
Lipids
Modeling and Simulation
or physical chemistry
Theoretical and
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Summary:Cholesterol plays a crucial role in biomembranes by regulating various properties, such as fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the Martini model, Martini 3, offers significant improvements in interaction balance, molecular packing, and inclusion of new bead types and sizes. However, the release of the new model resulted in the need to reparameterize many core molecules, including cholesterol. Here, we describe the development and validation of a Martini 3 cholesterol model, addressing issues related to its bonded setup, shape, volume, and hydrophobicity. The proposed model mitigates some limitations of its Martini 2 predecessor while maintaining or improving the overall behavior.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.3c00547