Atomic detail simulations are starting to reveal how flexible polypeptides interact with fluid lipid bilayers. These insights are transforming our understanding of one of the fundamental processes in biology: membrane protein folding and assembly. Advanced molecular dynamics (MD) simulation techniques enable accurate prediction of protein structure, folding pathways and assembly in microsecond-timescales. Such simulations show how membrane-active peptides self-assemble in cell membranes, revealing their binding, folding, insertion, and aggregation, while at the same time providing atomic resolution details of peptide-lipid interactions. Essential to the impact of simulations are experimental approaches that enable calibration and validation of the computational models and techniques. In this review, we summarize the current development of applying unbiased atomic detail MD simulations and the relation to experimental techniques, to study peptide folding and provide our perspective of the field.

中文翻译：

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理解和建模肽与膜的相互作用：从分配到自组装。

原子细节模拟开始揭示柔性多肽如何与流体脂质双层相互作用。这些见解改变了我们对生物学基本过程之一的理解：膜蛋白折叠和组装。先进的分子动力学（MD）模拟技术可在微秒级的时间内准确预测蛋白质的结构，折叠途径和组装。这样的模拟表明膜活性肽如何在细胞膜中自组装，揭示它们的结合，折叠，插入和聚集，同时提供肽-脂质相互作用的原子分辨率细节。对于模拟影响至关重要的是能够对计算模型和技术进行校准和验证的实验方法。在这篇评论中