ArticleNature communications2018
Discovering privileged topologies of molecular knots with self-assembling models.
Article in Nature communications, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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Who cites it
12 citing papers in PubMed.
- Generating knotted polymer and protein structures by machine learning.Communications chemistry · 2026Article
- Unraveling the Influence of Topology and Spatial Confinement on Equilibrium and Relaxation Properties of Interlocked Ring Polymers.Macromolecules · 2024Article
- Quantum-inspired encoding enhances stochastic sampling of soft matter systems.Science advances · 2023Article
- Can Polymer Helicity Affect Topological Chirality of Polymer Knots?ACS macro letters · 2023Article
- Knotting matters: orderly molecular entanglements.Chemical Society reviews · 2022Review
- Molecular communications in complex systems of dynamic supramolecular polymers.Nature communications · 2022Article
- Topological Friction and Relaxation Dynamics of Spatially Confined Catenated Polymers.ACS macro letters · 2022Article
- A molecular endless (7Nature chemistry · 2021Article
- Effects of turn-structure on folding and entanglement in artificial molecular overhand knots.Chemical science · 2020Article
- Tying different knots in a molecular strand.Nature · 2020Article
- Circuit Topology Analysis of Polymer Folding Reactions.ACS central science · 2020Review
- Stereoselective Synthesis of Molecular Square and Granny Knots.Journal of the American Chemical Society · 2019Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Despite the several available strategies to build complex supramolecular constructs, only a handful of different molecular knots have been synthesised so far. Here, in response to the quest for further designable topologies, we use Monte Carlo sampling and molecular dynamics simulations, informed by general principles of supramolecular assembly, as a discovery tool for thermodynamically and kinetically accessible knot types made of helical templates. By combining this approach with the exhaustive enumeration of molecular braiding patterns applicable to more general template geometries, we find that only few selected shapes have the closed, symmetric and quasi-planar character typical of synthetic knots. The corresponding collection of admissible topologies is extremely restricted. It covers all known molecular knots but it especially includes a limited set of novel complex ones that have not yet been obtained experimentally, such as 10
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Registered trials
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