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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-10-01
|
| Series: | Polymers |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4360/13/21/3726 |
| _version_ | 1797511957295661056 |
|---|---|
| author | Renáta Rusková Dušan Račko |
| author_facet | Renáta Rusková Dušan Račko |
| author_sort | Renáta Rusková |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T05:55:17Z |
| format | Article |
| id | doaj.art-d7f0b92ebe6f4493a67b6760d2c46de8 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T05:55:17Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-d7f0b92ebe6f4493a67b6760d2c46de82023-11-22T21:27:49ZengMDPI AGPolymers2073-43602021-10-011321372610.3390/polym13213726Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral SuperstructuresRenáta Rusková0Dušan Račko1Polymer Institute, Slovak Academy of Sciences, Dúbravská Cesta 3, 84541 Bratislava, SlovakiaPolymer Institute, Slovak Academy of Sciences, Dúbravská Cesta 3, 84541 Bratislava, SlovakiaBy 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.https://www.mdpi.com/2073-4360/13/21/3726polymerknottopologychiralityDNAmolecular dynamics |
| spellingShingle | Renáta Rusková Dušan Račko Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures Polymers polymer knot topology chirality DNA molecular dynamics |
| title | 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_short | Channels with Helical Modulation Display Stereospecific Sensitivity for Chiral Superstructures |
| title_sort | channels with helical modulation display stereospecific sensitivity for chiral superstructures |
| topic | polymer knot topology chirality DNA molecular dynamics |
| url | https://www.mdpi.com/2073-4360/13/21/3726 |
| work_keys_str_mv | AT renataruskova channelswithhelicalmodulationdisplaystereospecificsensitivityforchiralsuperstructures AT dusanracko channelswithhelicalmodulationdisplaystereospecificsensitivityforchiralsuperstructures |