Polymer looping kinetics in active heterogeneous environments

A typical biological environment is usually featured by crowding and heterogeneity, leading to complex reaction kinetics of the immersed macromolecules. In the present work, we adopt Langevin dynamics simulations to systematically investigate polymer looping kinetics in active heterogeneous media crowded with a mixture of mobile active particles and immobile obstacles. For comparison, a parallel study is also performed in the passive heterogeneous media. We explicitly analyze the change of looping time and looping probability with the variation of obstacle ratio, volume fraction and crowder size. We reveal the novel phenomena of inhibition-facilitation transition of the looping rate induced by heterogeneity, crowdedness and activity. In addition, our results demonstrate a very non-trivial crowder size effect on the looping kinetics. The underlying mechanism is rationalized by the interplay of polymer diffusion, conformational change and looping free-energy barrier. The competing effect arising from active particles and obstacles on structural and dynamical properties of the polymer yields a consistent scenario for our observations. Lastly, the non-exponential kinetics of the looping process is also analyzed. We find that both activity and crowding can strengthen the heterogeneity degree of the looping kinetics.

Automated summary

This study systematically investigates polymer looping kinetics in active heterogeneous media crowded with a mixture of mobile active particles and immobile obstacles using Langevin dynamics simulations. The results reveal the novel phenomena of inhibition-facilitation transition of the looping rate induced by heterogeneity, crowdedness, and activity, as well as a very non-trivial crowder size effect on the looping kinetics. The underlying mechanism is rationalized by the interplay of polymer diffusion, conformational change, and looping free-energy barrier.