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Abstract Knots in open strands such as ropes, fibers, and polymers, cannot typically be described in the language of knot theory, which characterizes only closed curves in space. Simulations of open knotted polymer chains, often parameterized to DNA, typically perform a closure operation and calculate the Alexander polynomial to assign a knot topology. This is limited in scenarios where the topology is less well-defined, for example when the chain is in the process of untying or is strongly confined. Here, we use a discretized version of the Second Vassiliev Invariant for open chains to analyze Langevin Dynamics simulations of untying and strongly confined polymer chains. We demonstrate that the Vassiliev parameter can accurately and efficiently characterize the knotted state of polymers, providing additional information not captured by a single-closure Alexander calculation. We discuss its relative strengths and weaknesses compared to standard techniques, and argue that it is a useful and powerful tool for analyzing polymer knot simulations. 

Abstract We use graph theory simulations and single molecule experiments to investigate percolation properties of kinetoplasts, the topologically linked mitochondrial DNA from trypanosome parasites. The edges of some kinetoplast networks contain a fiber of redundantly catenated DNA loops, but previous investigations of kinetoplast topology did not take this into account. Our graph simulations track the size of connected components in lattices as nodes are removed, analogous to the removal of minicircles from kinetoplasts. We find that when the edge loop is taken into account, the largest component after the network de‐percolates is a remnant of the edge loop, before it undergoes a second percolation transition and breaks apart. This implies that stochastically removing minicircles from kinetoplast DNA would isolate large polycatenanes, which is observed in experiments that use photonicking to stochastically destroy kinetoplasts fromCrithidia fasciculata. Our results imply kinetoplasts may be used as a source of linear polycatenanes for future experiments. 

Polymers are a primary building block in many biomaterials, often interacting with anisotropic backgrounds. While previous studies have considered polymer dynamics within nematic solvents, rarely are the effects of anisotropic viscosity and polymer elongation differentiated. Here, we study polymers embedded in nematic liquid crystals with isotropic viscosity via numerical simulations to explicitly investigate the effect of nematicity on macromolecular conformation and how conformation alone can produce anisotropic dynamics. We employ a hybrid multi-particle collision dynamics and molecular dynamics technique that captures nematic orientation, thermal fluctuations and hydrodynamic interactions. The coupling of the polymer segments to the director field of the surrounding nematic elongates the polymer, producing anisotropic diffusion even in nematic solvents with isotropic viscosity. For intermediate coupling, the competition between background anisotropy and macromolecular entropy leads to hairpins – sudden kinks along the backbone of the polymer. Experiments of DNA embedded in a solution of rod-like fd viruses qualitatively support the role of hairpins in establishing characteristic conformational features that govern polymer dynamics. Hairpin diffusion along the backbone exponentially slows as coupling increases. Better understanding two-way coupling between polymers and their surroundings could allow the creation of more biomimetic composite materials.