Simulations of Nanocylinders Self-Assembled from Cyclic β-Tripeptides
Simulations of Nanocylinders Self-Assembled from Cyclic β-Tripeptides
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DOI：
10.1021/jp103447w
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发表时间：
2010-11-11
影响因子：
2.9
通讯作者：
Clark, Thomas D.
中科院分区：
文献类型：
--
作者：
Bernstein, Noam;Kulp, John L., III;Clark, Thomas D.
本文根据文献先例，利用密度泛函理论研究了环状 β-三肽的自组装。肽预计通过主链-主链氢键堆叠而组装成圆柱形结构。我们的计算表明，这种堆叠在能量上是有利的。那个.每个环肽的缔合能降低（变得更有利），并且圆柱形组件的整体巨偶极矩随着堆叠环的数量而增加，对于最多八个环对于其中两个肽环单元通过单个侧链-侧链共价连接体连接的结构，两个环之间的缔合能是有利的，尽管比未连接的环要少 在二聚体中，仅微弱地依赖于共价连接体的长度（高于某个最小值）和构象。最后，作为控制纳米圆柱体组装/拆卸的合理书籍，我们证明了它是一对环。每次击败单个氨基功能化侧链时，氨基的质子化会导致两个环之间产生强正（不利）缔合能。
This paper examines the self-assembly of cyclic beta-tripeptides using density functional theory On the basis of literature precedents, those cyclic. peptides were expected to sell-assemble into cylindrical structures by stacking through backbone-backbone hydrogen bonding Our calculations show that such stacking is energetically favorable. that the. association energy per cyclic peptide decreases (becomes more favorable), and that the overall macrodipole moment of the cylindrical assembly increases with the number or stacked rings, for up to eight rings For a Stucture in which two peptide ring units are joined through a single side chain-side chain covalent linker, the association energy between the two rings is favorable, albeit less so than for the unlinked rings Significantly the association energy in the dimers is only weakly dependent on the length (above a certain minimum) and conformation of the covalent linkers Finally as a plausible tome for controlling assembly/disassembly of nanocylinders, we show that, lot it pair of rings. each beating a single ammo-functionalized side chain, protonation of the amino group results in a strongly positive (unfavorable) association energy between the two rings.