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 10124 and 15n41185, making them privileged targets for future self-assembling experiments.

Discovering privileged topologies of molecular knots with self-assembling models / Marenda, Mattia; Orlandini, Enzo; Micheletti, Cristian. - In: NATURE COMMUNICATIONS. - ISSN 2041-1723. - 9:1(2018), pp. 1-8. [10.1038/s41467-018-05413-z]

Discovering privileged topologies of molecular knots with self-assembling models

Marenda, Mattia;Micheletti, Cristian
2018

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 10124 and 15n41185, making them privileged targets for future self-assembling experiments.
9
1
1
8
3051
Marenda, Mattia; Orlandini, Enzo; Micheletti, Cristian
File in questo prodotto:
File Dimensione Formato  
s41467-018-05413-z.pdf

accesso aperto

Descrizione: Open Access
Tipologia: Versione Editoriale (PDF)
Licenza: Creative commons
Dimensione 1.63 MB
Formato Adobe PDF
1.63 MB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/85900
Citazioni
  • ???jsp.display-item.citation.pmc??? 6
  • Scopus 23
  • ???jsp.display-item.citation.isi??? 27
social impact