Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands.
Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS and University of Lyon, Lyon, France.
Nat Methods. 2021 Apr;18(4):382-388. doi: 10.1038/s41592-021-01098-3. Epub 2021 Mar 29.
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 ( http://cgmartini.nl ), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.
粗粒化的 Martini 力场广泛应用于生物分子模拟。在此，我们介绍了经过改进的模型 Martini 3（http://cgmartini.nl），它具有更好的相互作用平衡、新型珠型以及扩展能力，可以包含特定相互作用，例如氢键和电子极化率。更新后的模型可以更准确地预测分子的堆积和相互作用，这一点在广泛多样的应用中得到了例证，包括从油水分配和混溶性数据到涉及蛋白质-蛋白质和蛋白质-脂质相互作用以及材料科学应用（如离子液体和 aedamers）的复杂分子体系。
