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 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.

Automated summary

Through coarse-grained molecular dynamics simulations, the chiral sensitivity of helical channels to polymer knots was explored, showing varying levels of stereoselectivity depending on the type of knot. The magnitude of the effect can be adjusted by changing the radius of the helix, the pitch of the helix, and the strength of the pulling force. The model has applications in designing nanotechnological devices, preparing gels with tailor-made properties, and studying the diffusion of knotted DNA in biological conditions.