Luís Borges-Araújo , Gilberto P. Pereira , Mariana Valério , Paulo C.T. Souza
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引用次数: 0
摘要
粗粒度(CG)蛋白质模型已成为研究许多生物蛋白质细节不可或缺的工具,从构象动力学到蛋白质大复合体的组织,甚至蛋白质与其他分子的相互作用。Martini 力场是生物分子模拟中使用最广泛的 CG 模型之一,部分原因是其蛋白质模型取得了巨大成功。最近,马蒂尼力场发布了新的改进版本--马蒂尼 3,其蛋白质模型也有了新的迭代。Martini 3 蛋白质力场是 Martini 2 的进化版,旨在改进之前发现的许多不足之处。在这篇小型综述中,我们首先概述了该模型,然后重点介绍了该模型发布后短时间内取得的成功进展,其中许多进展在以前是不可能实现的。此外,我们还讨论了报告中提到的局限性、模型改进的潜在方向,以及未来可能的发展和应用途径。
Assessing the Martini 3 protein model: A review of its path and potential
Coarse-grained (CG) protein models have become indispensable tools for studying many biological protein details, from conformational dynamics to the organization of protein macro-complexes, and even the interaction of proteins with other molecules. The Martini force field is one of the most widely used CG models for bio-molecular simulations, partly because of the enormous success of its protein model. With the recent release of a new and improved version of the Martini force field – Martini 3 – a new iteration of its protein model was also made available. The Martini 3 protein force field is an evolution of its Martini 2 counterpart, aimed at improving many of the shortcomings that had been previously identified. In this mini-review, we first provide a general overview of the model and then focus on the successful advances made in the short time since its release, many of which would not have been possible before. Furthermore, we discuss reported limitations, potential directions for model improvement and comment on what the likely future development and application avenues are.
期刊介绍:
BBA Proteins and Proteomics covers protein structure conformation and dynamics; protein folding; protein-ligand interactions; enzyme mechanisms, models and kinetics; protein physical properties and spectroscopy; and proteomics and bioinformatics analyses of protein structure, protein function, or protein regulation.