Martini 3 Coarse-Grained Force Field for Cholesterol
Overview & Synopsis
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 the inclusion of new bead types and sizes. However, the release of the new model resulted in the need to re-parameterize 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 overall behavior.
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Document Information
| Document Title | Martini 3 Coarse-Grained Force Field for Cholesterol |
|---|---|
| Author / Organization | Luís Borges-Araújo, Ana C Borges-Araújo, Tugba Nur Ozturk, Daniel P Ramirez-Echemendia, Balázs Fábián, Timothy S Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I Ingólfsson, Gerhard Hummer, D. Peter Tieleman, Siewert J Marrink, Paulo C T Souza, Manuel N Melo |
| Subject & Discipline | Multidisciplinary Academic Open Research |
| Categories | Science & Mathematics |
| Publication Year | 2023 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
HAL Open Science
(hal.science)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-122086 |
| Original Source Link | Visit Source Page on hal.science » |