Department of Physics and Earth Sciences, Jacobs University Bremen, 28759 Bremen, Germany.
J Phys Chem B. 2022 Jun 9;126(22):3995-4008. doi: 10.1021/acs.jpcb.2c01173. Epub 2022 May 26.
Biological nanopores have been at the focus of numerous studies due to their role in many biological processes as well as their (prospective) technological applications. Among many other topics, recent studies on nanopores have addressed two key areas: antibiotic permeation through bacterial channels and sensing of analytes. Although the two areas are quite far apart in terms of their objectives, in both cases atomistic simulations attempt to understand the solute dynamics and the solute-protein interactions within the channel lumen. While decades of studies on various channels have culminated in an improved understanding of the key molecular factors and led to practical applications in some cases, successful utilization is limited. In this Perspective we summarize recent progress in understanding key issues in molecular simulations of antibiotic translocation and in the development of nanopore sensors. Moreover, we comment on possible advancements in computational algorithms that can potentially resolve some of the issues.
生物纳米孔由于在许多生物过程中的作用以及（潜在的）技术应用而成为众多研究的焦点。在许多其他主题中，最近对纳米孔的研究涉及两个关键领域：抗生素通过细菌通道的渗透和分析物的检测。尽管这两个领域在目标上相差甚远，但在这两种情况下，原子模拟都试图了解通道腔体内溶质的动力学和溶质-蛋白质相互作用。尽管几十年来对各种通道的研究已经提高了对关键分子因素的理解，并在某些情况下导致了实际应用，但成功的应用仍然有限。在这篇观点文章中，我们总结了在理解抗生素转运的分子模拟中的关键问题和纳米孔传感器的发展方面的最新进展。此外，我们还评论了可能在计算算法方面取得的进展，这些进展可能解决其中的一些问题。
