Giant capsids from lattice self-assembly of cyclodextrin complexes

Yang, Shenyu; Yan, Yun; Huang, Jianbin; Petukhov, Andrei V.; Kroon-Batenburg, Loes M. J.; Drechsler, Markus; Zhou, Chengcheng; Granick, Steve; Jiang, Lingxiang

doi:10.1038/ncomms15856

Cited by 73 publications

(125 citation statements)

References 34 publications

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“…However, all the tunnel‐type crystalline structures were formed via the self‐assembly of CDs with guest molecules, either polymers (PEG, PPG, etc.) or small molecules such as surfactant . Thus, the CD cavities were filled with guests and nanoporous structure was hardly available as illustrated in Figure S4, they were inclusion complexes or self‐assembly rather than nanoporous materials.…”

Section: Resultsmentioning

confidence: 82%

“…The mechanism for the formation of nanoporous CD materials is proposed in Figure a. Taken γ‐CD for example, they were first dissolved in DMF at room temperature, as temperature increasing, the interaction between CDs became prominent, and finally the γ‐CD was self‐assembled in a face‐ to ‐face manner and precipitated from DMF. As deduced from the single crystal diffraction data, the H of –OH (2) and the O of –OH (3) were linked by hydrogen bond (green) within one CD molecule in column I, and there were hydrogen bonds (orange) between the O of –OH (2) and the H of –OH (6) of another oligosaccharide along z‐axle to form one column.…”

Section: Resultsmentioning

confidence: 99%

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Recyclable Nanoporous Materials with Ordered Tunnels Self‐Assembled from α‐ and γ‐Cyclodextrins

Wang

Ye³

et al. 2019

ChemNanoMat

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A straightforward method to create nanoporous materials via the self‐assembly of macrocyclic molecules (MCMs) is proposed and fulfilled by using cyclodextrins (CD) as building blocks. Due to molecular geometry, α‐CD forms a hexagonal nanoporous crystal, whereas γ‐CD forms a cuboid crystal. The resulting products are confirmed by FTIR, 1H NMR and solid‐state 13C NMR to be solely built up by CDs. Well‐defined and monodisperse nano‐tunnels are formed in nanoporous materials by the template‐free, face‐to‐face self‐assembly of CDs, with diameters around 0.8 or 0.5 nm equal to the diameter of the CD cavities. Moreover, the nanoporous structure of the CD is reversible controlled simply by switching temperature in DMF, indicating that the nanoporous CDs could be recyclable used and recovered. These characteristic properties and behaviors of the nanoporous CDs made them to be an ideal green material for absorption, separation as well as CD recovery.

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Section: Resultsmentioning

confidence: 82%

Section: Resultsmentioning

confidence: 99%

Recyclable Nanoporous Materials with Ordered Tunnels Self‐Assembled from α‐ and γ‐Cyclodextrins

Wang

Ye³

et al. 2019

ChemNanoMat

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“…The behavior of native cyclodextrins (CDs) in aqueous solution and at the air/water interface is much more complex than expected just considering their apparently simple molecular structure [1][2][3]. Consequently, the correct prediction of their properties and skills such as their solubility, their ability to adsorb at interfaces, or to encapsulate a variety of molecules is not straightforward; not to mention their propensity to aggregate forming different patterns in the bulk solution and at the water/air interface [4][5][6]. It is not a surprise then that the behavior of native and modified CDs, as well as that of the supramolecular complexes they form upon interacting with different types of molecules, is not trivial [7].…”

Section: Introductionmentioning

confidence: 99%

Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes

et al. 2020

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The basket-like geometry of cyclodextrins (CDs), with a cavity able to host hydrophobic groups, makes these molecules well suited for a large number of fundamental and industrial applications. Most of the established CD-based applications rely on trial and error studies, often ignoring key information at the atomic level that could be employed to design new products and to optimize their use. Computational simulations are well suited to fill this gap, especially in the case of CD systems due to their low number of degrees of freedom compared with typical macromolecular systems. Thus, the design and validation of solid and efficient methods to simulate and analyze CD-based systems is key to contribute to this field. The behavior of supramolecular complexes critically depends on the media where they are embedded, so the detailed characterization of the solvent is required to fully understand these systems. In the present work, we use the inclusion complex formed by two α-CDs and one sodium dodecyl sulfate molecule to test eight different parameterizations of the GROMOS and AMBER force fields, including several methods aimed to increase the conformational sampling in computational molecular dynamics simulation trajectories. The system proved to be extremely sensitive to the employed force field, as well as to the presence of a water/air interface. In agreement with previous experiments and in contrast to the results obtained with AMBER, the analysis of the simulations using GROMOS showed a quick adsorption of the complex to the interface as well as an extremely exotic behavior of the water molecules surrounding the structure both in the bulk aqueous solution and at the water surface. The chirality of the CD molecule seems to play an important role in this behavior. All together, these results are expected to be useful to better understand the behavior of CD-based supramolecular complexes such as adsorption or aggregation driving forces, as well as to introduce new methods able to speed up general MD simulations.

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“…[25][26][27] TheC D-SDS interaction kinetics are fast, so the binding equilibrium should be competitive with the rapid adsorption of SDS to the interface,ascontrolled by thermodynamics.W e envisioned that the molecular recognition system should produce as teady SDS gradient distribution across the entire water surface;t he SDS concentration should be high at the hydrogel reservoirs to ensure an area of low surface tension, while the surface tension should increase with increasing distance from the swimmer.T he constantly released SDS molecules are in equilibrium between interfacial adsorption and removal from the solution phase by incorporation into the CD cavity (Figure 3a). CD and SDS form awater-soluble complex, in which the hydrophobic tail of SDS interacts with the hydrophobic cavity of CD,e ffectively reducing the amphiphilicity and the surface activity so that the surface tension of asolution of the CD-SDS complex is almost the same as that of water.…”

mentioning

confidence: 99%

Parallel and Precise Macroscopic Supramolecular Assembly through Prolonged Marangoni Motion

Cheng

Zhu

et al. 2018

Angew Chem Int Ed

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Macroscopic supramolecular assembly (MSA) is a rising concept in supramolecular science, in which building blocks with sizes exceeding 10 μm self-assemble into larger structures. MSA faces the challenge of developing appropriate self-propulsion strategies to improve the motility of the macroscopic building blocks. Although the Marangoni effect is an ideal driving force with random motion paths, excessive aggregation of the surfactant and fast decay of motion remain challenging problems. Hence, a molecular interference strategy to drive the self-assembly over longer times by finely controlling the interfacial adsorption of surfactants using dynamic equilibria is proposed. Surfactant depletion through molecular recognition in the solution to oppose fast interfacial aggregation efficiently facilitates macroscopic motion and assembly. The resulting motility lifetime is extended remarkably from 120 s to 2200 s; with the improved kinetic energy, the assembly probability increases from 20 % to 100 %.

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Giant capsids from lattice self-assembly of cyclodextrin complexes

Cited by 73 publications

References 34 publications

Recyclable Nanoporous Materials with Ordered Tunnels Self‐Assembled from α‐ and γ‐Cyclodextrins

Recyclable Nanoporous Materials with Ordered Tunnels Self‐Assembled from α‐ and γ‐Cyclodextrins

Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes

Parallel and Precise Macroscopic Supramolecular Assembly through Prolonged Marangoni Motion

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