Cluster Formation in Solutions of Polyelectrolyte Rings

R Staňo, J Smrek, CN Likos - ACS nano, 2023 - ACS Publications
We use molecular dynamics simulations to explore concentrated solutions of semiflexible
polyelectrolyte ring polymers, akin to the DNA mini-circles, with counterions of different …

Thermal properties of knotted block copolymer rings with charged monomers subjected to short-range interactions

NA Taklimi, F Ferrari, MR Piątek, L Tubiana - Physical Review E, 2023 - APS
The thermal properties of coarse-grained knotted copolymer rings fluctuating in a highly
screening solution are investigated on a simple cubic lattice using the Wang-Landau Monte …

Tuning Knotted Copolyelectrolyte Conformations via Solution Properties

A Tagliabue, C Micheletti, M Mella - Macromolecules, 2022 - ACS Publications
We used Langevin dynamics simulations to study coarse-grained knotted copolyelectrolytes,
composed by a neutral and a charged segment, in solutions of different salt concentrations …

Effect of Counterion Size on Knotted Polyelectrolyte Conformations

A Tagliabue, C Micheletti, M Mella - The Journal of Physical …, 2024 - ACS Publications
Using Langevin dynamics simulations and a coarse-grained primitive model of electrolytes,
we show that the behavior of knotted circular strong polyelectrolytes (PEs) in diluted …

Impact of Chemically Specific Interactions between Anions and Weak Polyacids on Chain Ionization, Conformations, and Solution Energetics

M Mella, A Tagliabue - Macromolecules, 2022 - ACS Publications
The presence of salts in a solution containing weak polyelectrolytes is known to modify both
their titration behavior and conformations due to electrostatic screening. Instead, little is …

Shape and Size Tunability of Sheets of Interlocked Ring Copolymers

J Luengo-Márquez, S Assenza, C Micheletti - arXiv preprint arXiv …, 2024 - arxiv.org
Mechanically bonded membranes of interlocked ring polymers are a significant
generalization of conventional elastic sheets, where connectivity is provided by covalent …

A contact map method to capture the features of knot conformations

NA Taklimi, F Ferrari, MR Piątek, L Tubiana - arXiv preprint arXiv …, 2024 - arxiv.org
Inspired by recent advances in the chromosome capture techniques, a method is proposed
to study the structural organization of systems of polymers rings with topological constraints …

On the thermal properties of knotted block copolymer rings

NA Taklimi, F Ferrari, MR Piątek, L Tubiana - arXiv preprint arXiv …, 2022 - arxiv.org
The thermal properties of coarse grained knotted polymers containing two kinds of
monomers $ A $ and $ B $ fluctuating in a solution are investigated on a simple cubic lattice …

Long-lived metastable knots in polyampholyte chains

M Ozmaian, DE Makarov - Plos one, 2023 - journals.plos.org
Knots in proteins and DNA are known to have significant effect on their equilibrium and
dynamic properties as well as on their function. While knot dynamics and thermodynamics in …