Related papers: When does TMAO fold a polymer chain and urea unfol…
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and…
Hydrophobically modified polymers are good candidates for the stabilization of liquid interfaces thanks to the high anchoring energy of the hydrophobic parts. In this article we probe the interfacial anchoring of a series of home-made…
Scaffold proteins organize cellular processes by bringing signaling molecules into interaction, sometimes by forming large signalosomes. Several of these scaffolds are known to polymerize. Their assemblies should therefore not be understood…
We investigate, using numerical simulations and analytical arguments, a simple one dimensional model for the swelling or the collapse of a closed polymer chain of size N, representing the dynamical evolution of a polymer in a \Theta-solvent…
The forced intrusion of water in hydrophobic nanoporous pulverulent material is of interest for quick storage of energy. With nanometric pores the energy storage capacity is controlled by interfacial phenomena. With subnanometric pores, we…
Though jamming transitions are long studied in condensed matter physics and granular systems, much less is known about active jamming (or unjamming), which commonly takes place in living materials. In this paper, we explore, by molecular…
Confined in two dimensional planes, polymer chains comprising dense monolayer solution are segregated from each other due to topological interaction. Although the segregation is inherent in two dimensions (2D), the solution may display…
First shells of hydration and bulk solvent plays a crucial role in the folding of proteins. Here, the role of water in the dynamics of proteins has been investigated using a theoretical protein-solvent model and a statistical physics…
In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…
Spatial configurations of randomly charged polymers, known as polyampholytes (PAs), are very sensitive to the overall excess charge Q. Analytical arguments, supported by Monte Carlo simulations and exact enumeration studies, lead to the…
Packings of macroscopic granular chains capture some of the essential aspects of molecular polymer systems and have been suggested as a paradigm to understand the physics on a molecular scale. However, here we demonstrate that the…
One of the most fundamental quantities associated with polymer translocation through a nanopore is the translocation time $\tau$ and its dependence on the chain length $N$. Our simulation results based on both the bond fluctuation Monte…
We present a comprehensive study of cross-flow ultrafiltration (UF) of charge-stabilized suspensions, under low-salinity conditions of electrostatically strongly repelling colloidal particles. The axially varying permeate flux,…
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by…
Polymers at the interface exhibit frustrated chain conformation distinct from the bulk, impacting particle dispersion and properties of polymer nanocomposites (PNCs). Utilizing bimodal molecular weight (MW) PNCs, we observed unusual chain…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
We study the conformational properties of charged polymers in a solvent in the presence of structural obstacles correlated according to a power law $\sim x^{-a}$. We work within the continuous representation of a model of linear chain…
We investigate membrane-mediated interactions between transmembrane proteins using coarse-grained models. We compare the effective potential of mean force (PMF) between two proteins, which are always aligned parallel to the z-axis of the…
Many organic molecules have been observed in the interstellar medium thanks to advances in radioastronomy, and very recently the presence of urea was also suggested. While those molecules were observed, it is not clear what the mechanisms…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…