Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, 2780-157 Oeiras, Portugal.
Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS & University of Lyon, 7 Passage du Vercors, Lyon F-69367, France.
J Chem Theory Comput. 2023 Oct 24;19(20):7387-7404. doi: 10.1021/acs.jctc.3c00547. Epub 2023 Oct 5.
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.
胆固醇在生物膜中起着至关重要的作用，通过调节各种性质，如流动性、刚性、通透性和脂质双层的组织。最新版本的 Martini 模型，Martini 3，在相互作用平衡、分子堆积和包括新的珠粒类型和大小方面有了显著的改进。然而，新模型的发布导致需要重新参数化许多核心分子，包括胆固醇。在这里，我们描述了 Martini 3 胆固醇模型的开发和验证，解决了与其键合设置、形状、体积和疏水性相关的问题。所提出的模型减轻了其 Martini 2 前身的一些限制，同时保持或改善了整体行为。
