Coarse-grained molecular dynamics studies of the translocation mechanism of polyarginines across asymmetric membrane under tension

粗粒度分子动力学研究多聚精氨酸在张力作用下跨不对称膜的转运机制

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作者:XiaoCong He, Min Lin, BaoYong Sha, ShangSheng Feng, XingHua Shi, ZhiGuo Qu, Feng Xu

Abstract

Understanding interactions between cell-penetrating peptides and biomembrane under tension can help improve drug delivery and elucidate mechanisms underlying fundamental cellular events. As far as the effect of membrane tension on translocation, it is generally thought that tension should disorder the membrane structure and weaken its strength, thereby facilitating penetration. However, our coarse-grained molecular dynamics simulation results showed that membrane tension can restrain polyarginine translocation across the asymmetric membrane and that this effect increases with increasing membrane tension. We also analyzed the structural properties and lipid topology of the tensed membrane to explain the phenomena. Simulation results provide important molecular information on the potential translocation mechanism of peptides across the asymmetric membrane under tension as well as new insights in drug and gene delivery.

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