Reducing the size of a nanofluidic channel not only creates new opportunities for high-precision manipulation of biological macromolecules but also makes the performance of the entire nanofluidic system more susceptible to undesirable interactions between the transported biomolecules and the walls of the channel. In this paper, we report molecular dynamics simulations of pressure-driven flow through a silica nanochannel and characterize, with atomic resolution, adsorption of a model protein to the surface of the nanochannel. Although the simulated adsorption of the proteins was found to be nonspecific, it had a dramatic effect on the rate of the protein transport. To determine the relative strength of the protein-silica interactions in different adsorbed states, we simulated flow-induced desorption of the proteins from the silica surface. Our analysis of the protein conformations in the adsorbed states did not reveal any simple dependence of the adsorption strength on the size and composition of the protein-silica contact, suggesting that the heterogeneity of the silica surface may be an important factor.

中文翻译：

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模拟压力驱动的蛋白质通过纳米通道的运输

减小纳米流体通道的尺寸不仅为生物大分子的高精度操作创造了新的机会，而且使整个纳米流体系统的性能更容易受到传输的生物分子与通道壁之间不良相互作用的影响。在本文中，我们报告了压力驱动流过二氧化硅纳米通道的分子动力学模拟，并以原子分辨率表征了模型蛋白质对纳米通道表面的吸附。尽管发现蛋白质的模拟吸附是非特异性的，但它对蛋白质转运速率具有显着影响。为了确定不同吸附状态下蛋白质-二氧化硅相互作用的相对强度，我们模拟了蛋白质从二氧化硅表面的流动诱导解吸。