Flock House virus (FHV) is a well-characterized model system to study infection mechanisms in non-enveloped viruses. A key stage of the infection cycle is the disruption of the endosomal membrane by a component of the FHV capsid, the membrane active γ peptide. In this study, we perform all-atom molecular dynamics simulations of the 21 N-terminal residues of the γ peptide interacting with membranes of differing compositions. We carry out umbrella sampling calculations to study the folding of the peptide to a helical state in homogenous and heterogeneous membranes consisting of neutral and anionic lipids. From the trajectory data, we evaluate folding energetics and dissect the mechanism of folding in the different membrane environments. We conclude the study by analyzing the extent of configurational sampling by performing time-lagged independent component analysis.

中文翻译：

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在不同的膜环境中折叠病毒肽：途径和采样分析

Flock House 病毒 (FHV) 是一种表征良好的模型系统，用于研究无包膜病毒的感染机制。感染周期的一个关键阶段是 FHV 衣壳的一种成分（膜活性 γ 肽）破坏内体膜。在这项研究中，我们对与不同成分的膜相互作用的 γ 肽的 21 个 N 末端残基进行了全原子分子动力学模拟。我们进行伞状采样计算，以研究肽在由中性和阴离子脂质组成的同质和异质膜中折叠成螺旋状态。从轨迹数据中，我们评估折叠能量学并剖析不同膜环境中的折叠机制。