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      Self-assembled Möbius strips with controlled helicity

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          Abstract

          Different from molecular level topology, the development of supramolecular topology has been limited due to a lack of reliable synthetic methods. Here we describe a supramolecular strategy of accessing Möbius strip, a fascinating topological object featured with only a single edge and single side. Through bending and cyclization of twisted nanofibers self-assembled from chiral glutamate amphiphiles, supramolecular nano-toroids with various twist numbers were obtained. Electron microscopic techniques could clearly identify the formation of Möbius strips when twist numbers on the toroidal fibers are odd ones. Spectroscopic and morphological analysis indicates that the helicity of the Möbius strips and nano-toroids stems from the molecular chirality of glutamate molecules. Therefore, M- and P-helical Möbius strips could be formed from L- and D-amphiphiles, respectively. Our experimental results and theoretical simulations may advance the prospect of creating chiral topologically complex structures via supramolecular approach.

          Abstract

          Different to exploring molecular topology, the development of supramolecular topology has been limited due to a lack of reliable synthetic methods. Here, the authors describe a supramolecular strategy to access Möbius strips through bending and cyclization of twisted nanofibers self-assembled from chiral glutamate amphiphiles.

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          Development and testing of a general amber force field.

          We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogens. It uses a simple functional form and a limited number of atom types, but incorporates both empirical and heuristic models to estimate force constants and partial atomic charges. The performance of GAFF in test cases is encouraging. In test I, 74 crystallographic structures were compared to GAFF minimized structures, with a root-mean-square displacement of 0.26 A, which is comparable to that of the Tripos 5.2 force field (0.25 A) and better than those of MMFF 94 and CHARMm (0.47 and 0.44 A, respectively). In test II, gas phase minimizations were performed on 22 nucleic acid base pairs, and the minimized structures and intermolecular energies were compared to MP2/6-31G* results. The RMS of displacements and relative energies were 0.25 A and 1.2 kcal/mol, respectively. These data are comparable to results from Parm99/RESP (0.16 A and 1.18 kcal/mol, respectively), which were parameterized to these base pairs. Test III looked at the relative energies of 71 conformational pairs that were used in development of the Parm99 force field. The RMS error in relative energies (compared to experiment) is about 0.5 kcal/mol. GAFF can be applied to wide range of molecules in an automatic fashion, making it suitable for rational drug design and database searching. Copyright 2004 Wiley Periodicals, Inc.
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            GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.

            Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines. The code encompasses a minimal-communication domain decomposition algorithm, full dynamic load balancing, a state-of-the-art parallel constraint solver, and efficient virtual site algorithms that allow removal of hydrogen atom degrees of freedom to enable integration time steps up to 5 fs for atomistic simulations also in parallel. To improve the scaling properties of the common particle mesh Ewald electrostatics algorithms, we have in addition used a Multiple-Program, Multiple-Data approach, with separate node domains responsible for direct and reciprocal space interactions. Not only does this combination of algorithms enable extremely long simulations of large systems but also it provides that simulation performance on quite modest numbers of standard cluster nodes.
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              Topological insulators and superconductors

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                Author and article information

                Contributors
                wuerthner@uni-wuerzburg.de
                liumh@iccas.ac.cn
                Journal
                Nat Commun
                Nat Commun
                Nature Communications
                Nature Publishing Group UK (London )
                2041-1723
                20 November 2020
                20 November 2020
                2020
                : 11
                : 5910
                Affiliations
                [1 ]GRID grid.9227.e, ISNI 0000000119573309, Beijing National Laboratory of Molecular Sciences, CAS Key Laboratory of Colloid, Interface and Thermodynamics, Institute of Chemistry, , Chinese Academy of Sciences, ; Beijing, 100190 China
                [2 ]GRID grid.8379.5, ISNI 0000 0001 1958 8658, Institut für Organische Chemie and Center for Nanosystems Chemistry, , Universität Würzburg, Am Hubland, ; Würzburg, 97074 Germany
                [3 ]GRID grid.256884.5, ISNI 0000 0004 0605 1239, College of Chemistry and Materials Science, , Hebei Normal University, ; Shijiazhuang, 050024 China
                [4 ]GRID grid.419265.d, ISNI 0000 0004 1806 6075, Key Laboratory of Nanosystem and Hierarchical Fabrication, , Chinese Academy of Sciences, National Center for Nanoscience and Technology, ; Beijing, 100190 China
                [5 ]GRID grid.410726.6, ISNI 0000 0004 1797 8419, University of Chinese Academy of Sciences, ; Beijing, 100049 China
                Author information
                http://orcid.org/0000-0002-9605-2723
                http://orcid.org/0000-0001-7245-0471
                http://orcid.org/0000-0002-6603-1251
                Article
                19683
                10.1038/s41467-020-19683-z
                7680134
                33219236
                d3ac20ea-d4a8-4723-b5c2-3fd719d1ee98
                © The Author(s) 2020

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 2 July 2020
                : 21 October 2020
                Funding
                Funded by: FundRef https://doi.org/10.13039/501100001809, National Natural Science Foundation of China (National Science Foundation of China);
                Award ID: 21890734, 21890730, 21861132002, 21971247
                Award Recipient :
                Funded by: FundRef https://doi.org/10.13039/501100002367, Chinese Academy of Sciences (CAS);
                Award ID: QYZDJSSW-SLH044, 2019036
                Award Recipient :
                Categories
                Article
                Custom metadata
                © The Author(s) 2020

                Uncategorized
                self-assembly,supramolecular polymers
                Uncategorized
                self-assembly, supramolecular polymers

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