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Covalent organic nanotubes offer enhanced stability, robustness, and functionality, compared to their noncovalent counterparts. This study explores constructing polydiacetylene (PDA) nanotubes using a two-step process: self-assembly via noncovalent interactions followed by UV-induced polymerization of a diacetylene template. A promising building block consisting of a hydrogen-bonding headgroup, barbituric acid, linked to a linear diacetylene chain was prepared.

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Molecular self-assembly provides the means for creating large supramolecular structures, extending beyond the capability of standard chemical synthesis. To harness the power of self-assembly, it is necessary to understand its driving forces. A potent method is to exploit self-complementary hydrogen bonding, where a molecule interacts with its own copy by suitable positions of hydrogen-bond donor (D) and acceptor (A) groups.

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Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.

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Simulating the Lyotropic Phase Behavior of a Partially Self-Complementary DNA Tetramer.

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DNA oligomers in solution have been found to develop liquid crystal phases via a hierarchical process that involves Watson-Crick base pairing, supramolecular assembly into columns of duplexes, and long-range ordering. The multiscale nature of this phenomenon makes it difficult to quantitatively describe and assess the importance of the various contributions, particularly for very short strands. We performed molecular dynamics simulations based on the coarse-grained oxDNA model, aiming to depict all of the assembly processes involved and the phase behavior of solutions of the DNA GCCG tetramers.

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