Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures

By means of coarse-grained molecular dynamics simulations, we explore chiral sensitivity of confining spaces modelled as helical channels to chiral superstructures represented by polymer knots. The simulations show that helical channels exhibit stereosensitivity to chiral knots localized on linear c...

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Autores principales:	Renáta Rusková, Dušan Račko
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	polymer knot topology chirality DNA molecular dynamics Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/d7f0b92ebe6f4493a67b6760d2c46de8
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id	oai:doaj.org-article:d7f0b92ebe6f4493a67b6760d2c46de8
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spelling	oai:doaj.org-article:d7f0b92ebe6f4493a67b6760d2c46de82021-11-11T18:45:19ZChannels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures10.3390/polym132137262073-4360https://doaj.org/article/d7f0b92ebe6f4493a67b6760d2c46de82021-10-01T00:00:00Zhttps://www.mdpi.com/2073-4360/13/21/3726https://doaj.org/toc/2073-4360By means of coarse-grained molecular dynamics simulations, we explore chiral sensitivity of confining spaces modelled as helical channels to chiral superstructures represented by polymer knots. The simulations show that helical channels exhibit stereosensitivity to chiral knots localized on linear chains by effect of external pulling force and also to knots embedded on circular chains. The magnitude of the stereoselective effect is stronger for torus knots, the effect is weaker in the case of twist knots, and amphichiral knots do exhibit no chiral effects. The magnitude of the effect can be tuned by the so-far investigated radius of the helix, the pitch of the helix and the strength of the pulling force. The model is aimed to simulate and address a range of practical situations that may occur in experimental settings such as designing of nanotechnological devices for the detection of topological state of molecules, preparation of new gels with tailor made stereoselective properties, or diffusion of knotted DNA in biological conditions.Renáta RuskováDušan RačkoMDPI AGarticlepolymerknottopologychiralityDNAmolecular dynamicsOrganic chemistryQD241-441ENPolymers, Vol 13, Iss 3726, p 3726 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	polymer knot topology chirality DNA molecular dynamics Organic chemistry QD241-441
spellingShingle	polymer knot topology chirality DNA molecular dynamics Organic chemistry QD241-441 Renáta Rusková Dušan Račko Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures
description	By means of coarse-grained molecular dynamics simulations, we explore chiral sensitivity of confining spaces modelled as helical channels to chiral superstructures represented by polymer knots. The simulations show that helical channels exhibit stereosensitivity to chiral knots localized on linear chains by effect of external pulling force and also to knots embedded on circular chains. The magnitude of the stereoselective effect is stronger for torus knots, the effect is weaker in the case of twist knots, and amphichiral knots do exhibit no chiral effects. The magnitude of the effect can be tuned by the so-far investigated radius of the helix, the pitch of the helix and the strength of the pulling force. The model is aimed to simulate and address a range of practical situations that may occur in experimental settings such as designing of nanotechnological devices for the detection of topological state of molecules, preparation of new gels with tailor made stereoselective properties, or diffusion of knotted DNA in biological conditions.
format	article
author	Renáta Rusková Dušan Račko
author_facet	Renáta Rusková Dušan Račko
author_sort	Renáta Rusková
title	Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures
title_short	Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures
title_full	Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures
title_fullStr	Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures
title_full_unstemmed	Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures
title_sort	channels with helical modulation display stereospecific sensitivity for chiral superstructures
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/d7f0b92ebe6f4493a67b6760d2c46de8
work_keys_str_mv	AT renataruskova channelswithhelicalmodulationdisplaystereospecificsensitivityforchiralsuperstructures AT dusanracko channelswithhelicalmodulationdisplaystereospecificsensitivityforchiralsuperstructures
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Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures

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