Martini 3 Coarse-Grained Force Field for Cholesterol

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

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)7387-7404
Number of pages18
JournalJournal Of Chemical Theory And Computation
Volume19
Issue number20
DOIs
Publication statusPublished - 24 Oct 2023

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