Khurana Ekta, DeVane Russell H, Kohlmeyer Axel, Klein Michael L
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Nano Lett. 2008 Nov;8(11):3626-30. doi: 10.1021/nl801564m. Epub 2008 Oct 15.
Self-assembly at a liquid-liquid interface is a powerful experimental route to novel nanomaterials. We report herein a computational study of peptide nanotube formation at an oil-water interface. We probe interfacial self-assembly and nanotube formation of the cyclic octapeptide, cyclo [(-L-Trp-D-Leu-)4] as an illustrative example. Individual peptide rings are rapidly adsorbed at the liquid-liquid interface where they self-assemble. Monomeric and dimeric peptide rings lie with their molecular planes mostly parallel to the interface. Longer oligomeric nanotubes are increasingly tilted at the interface and grow by an Oswald ripening mechanism to eventually align their tube axis parallel to the interface. The present results on nanotube assembly suggest that computation will be a useful complement to experiment in understanding the nature of self-assembly of nanomaterials at liquid-liquid interfaces.
在液-液界面进行自组装是制备新型纳米材料的一种强大实验途径。我们在此报告了一项关于在油水界面形成肽纳米管的计算研究。我们以环八肽环[(-L-色氨酸-D-亮氨酸-)4]为例，探究其界面自组装和纳米管形成过程。单个肽环迅速吸附在液-液界面并在那里进行自组装。单体和二聚体肽环的分子平面大多与界面平行。较长的寡聚纳米管在界面处倾斜度越来越大，并通过奥斯特瓦尔德熟化机制生长，最终使其管轴与界面平行。目前关于纳米管组装的结果表明，在理解液-液界面纳米材料自组装的本质方面，计算将是实验的有益补充。
