Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics.
Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics.
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DOI：
10.1021/nl801564m
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发表时间：
2008-11
期刊：
影响因子：
10.8
通讯作者：
Klein ML
中科院分区：
文献类型：
--
作者：
Khurana E;DeVane RH;Kohlmeyer A;Klein ML
在液-液界面上的自组装是制备新型纳米材料的一条强有力的实验途径。我们在此报告的肽纳米管形成在油-水界面的计算研究。我们探测的界面自组装和纳米管形成的环状八肽，环[（-L-Trp-D-Leu-）4]作为一个说明性的例子。单个肽环在它们自组装的液-液界面处被快速吸附。单体和二聚体肽环的分子平面大多平行于界面。较长的低聚物纳米管在界面处逐渐倾斜，并通过Oswald熟化机制生长，最终使其管轴平行于界面。目前的结果表明，纳米管组装的计算将是一个有用的补充，以了解纳米材料在液-液界面自组装的性质的实验。
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.
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影响因子：
64.8
作者：
GHADIRI, MR;GRANJA, JR;KHAZANOVICH, N
通讯作者：
KHAZANOVICH, N
影响因子：
3.9
作者：
Krishnaswamy, Rema;Majumdar, Sayantan;Rao, C. N. R.
通讯作者：
Rao, C. N. R.
影响因子：
10.8
作者：
Matsui, H;Porrata, P;Douberly, GE
通讯作者：
Douberly, GE
影响因子：
9.9
作者：
Rao, CNR;Kulkarni, GU;Tumkurkar, U
通讯作者：
Tumkurkar, U
影响因子：
64.8
作者：
Rabani, E;Reichman, DR;Brus, LE
通讯作者：
Brus, LE