Martini 3 Coarse-Grained Force Field for Cholesterol

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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

Edité par CCSD ; American Chemical Society -

International audience. 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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