Comparative study of polymer looping kinetics in passive and active environments

Abstract

Intra-chain looping in complex environments is significant in advancing our understanding of biological processes in life. We adopt Langevin dynamics simulations to perform a comparative study of polymer looping kinetics in passive and active environments. From the analysis of looping quantities, including looping-unlooping times and looping probabilities, we unraveled the intriguing effects of active crowder size, activity and crowding. Firstly, we figured out the phase diagram involving a novel facilitation-inhibition transition in the parameter space of active crowder size and active force, and the two-fold roles of activity are clarified. In particular, we find that active particles of a size comparable to the polymer monomer are most favorable for facilitated looping, while those with a similar size to the polymer gyration radius impede the looping most seriously. Secondly, the underlying looping mechanisms in different active crowder size regimes are rationalized by the interplay among diffusion, polymer conformational change and the free-energy barrier. For small active crowders, activity significantly promotes end-to-end distance diffusion, which dominantly facilitates both looping and unlooping processes. In the case of moderate active crowders, the polymer chain suffers from prominent swelling, and thus inevitable inhibited looping will occur. For large active crowders, activity induces a counterintuitive non-cage effect on the looping kinetics, through yielding a higher effective temperature and larger unlooping free-energy barrier. This is in sharp contrast to the caging phenomena observed in passive media. Lastly, the volume-fraction dependence of the looping quantities in an active bath demonstrates dramatic discrepancies from that in a passive bath, which highlights the contrasting effects of activity and crowding.