Membrane transporters are key gatekeeper proteins at cellular membranes that closely control the traffic of materials. Their function relies on structural rearrangements of varying degrees that facilitate substrate translocation across the membrane. Characterizing these functionally important molecular events at a microscopic level is key to our understanding of membrane transport, yet challenging to achieve experimentally. Recent advances in simulation technology and computing power have rendered molecular dynamics (MD) simulation a powerful biophysical tool to investigate a wide range of dynamical events spanning multiple spatial and temporal scales. Here, we review recent studies of diverse membrane transporters using computational methods, with an emphasis on highlighting the technical challenges, key lessons learned, and new opportunities to illuminate transporter structure and function.

中文翻译：

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微观层面膜运输的计算剖析。

膜转运蛋白是细胞膜上的关键看门蛋白，密切控制物质的运输。它们的功能依赖于不同程度的结构重排，从而促进底物跨膜易位。在微观水平上表征这些功能上重要的分子事件是我们理解膜运输的关键，但在实验上实现却具有挑战性。模拟技术和计算能力的最新进展使分子动力学（MD）模拟成为一种强大的生物物理工具，可以研究跨越多个空间和时间尺度的各种动力学事件。在这里，我们回顾了最近使用计算方法对不同膜转运蛋白的研究，重点强调了技术挑战、吸取的关键经验教训以及阐明转运蛋白结构和功能的新机会。