Related papers: When does TMAO fold a polymer chain and urea unfol…
We consider multi-chain protein native structures and propose a criterion that determines whether two chains in the system are entangled or not. The criterion is based on the behavior observed by pulling at both temini of each chain…
We study the motion of dispersed nanoprobes in entangled active-passive polymer mixtures. By comparing the two architectures of linear vs. unconcatenated and unknotted circular polymers, we demonstrate that novel, rich physics emerge. For…
Hypothesis. Ortho and para water are the two nuclear isomers where the hydrogen protons align to give a total nuclear spin of 0 or 1.The equilibrium ratio of 3:1 is established slowly in freshly evaporated water vapour and the isomers then…
Neutron scattering and molecular dynamics studies were performed on a concentrated aqueous tetramethylammonium (TMA) chloride solution to gain insight into the hydration shell structure of TMA, which is relevant for understanding its…
Molecular dynamics simulations of diluted (~2.5 weight percent) aqueous solutions of two polyelectrolytes, namely sodium carboxy methyl cellulose (CMC) and sodium poly(acrylate) (PAA) have been performed. Water and counterions were taken…
The behavior of a neutral polyampholyte ($PA$) chain with $N$ monomers, in an ionic solution, is analyzed in the framework of the full Debye-H$\ddot u $ckel-Bjerrum-Flory $(DHBjF)$ theory. A $PA$ chain, that in addition to the neutral…
Understanding how monomeric proteins fold under in vitro conditions is crucial to describing their functions in the cellular context. Significant advances both in theory and experiments have resulted in a conceptual framework for describing…
The extent of coupling between the folding of a protein and its binding to a substrate varies from protein to protein. Some proteins have highly structured native states in solution, while others are natively disordered and only fold fully…
The relationship between the interpore of anodic aluminum oxide (AAO) template and the influencing factors of electrolyte, temperature and oxidation voltage etc. was researched and summarized in this paper. It was pointed out that the…
Properties of polyelectrolytes in tetravalent salt solutions are intensively investigated by a coarse-grained model. The concentration of salt and the size of tetravalent counterions are found playing a decisive role on chain properties. If…
Using molecular dynamics simulations, we provide chain-level insights into the dissimilarities in rearrangements of polymers under uniaxial tensile and compressive deformation in glassy and semicrystalline samples of varying chain lengths.…
Hydrostatic pressure is a common perturbation to probe the conformations of proteins. There are two common forms of pressure dependent potentials of mean force (PMFs) derived from hydrophobic molecules available for the coarse grained…
The behavior of proteins near interfaces is relevant for biological and medical purposes. Previous results in bulk show that, when the protein concentration increases, the proteins unfold and, at higher concentrations, aggregate. Here, we…
We study the conformations of polymer chains in a poor solvent, with and without bending rigidity, by means of a simple statistical mechanics model. This model can be exactly solved for chains of length up to N=55 using exact enumeration…
In reverse osmosis (RO) and nanofiltration (NF) membranes, the polymer structure and interactions with solvent and solutes dictate the permeability and selectivity. However, these interactions have not been fully characterized within…
Effect of molecular crowding and confinement experienced by protein in the cell during unfolding has been studied by modeling a linear polymer chain on a percolation cluster. It is known that internal structure of the cell changes in time,…
Force-driven translocation of a macromolecule through a nanopore is investigated by taking into account the monomer-pore friction as well as the "crowding" of monomers on the {\it trans} - side of the membrane which counterbalance the…
In this paper, we investigated the annealing experiments of poly(mercaptopropylmethylsiloxane, PMMS) confined within two types of porous templates (anodic aluminium oxide, AAO, and silica) characterized by different pore diameter, d=…
Proteins work only if folded in their native state, but changes in temperature T and pressure P induce their unfolding. Therefore for each protein there is a stability region (SR) in the T-P thermodynamic plane outside which the biomolecule…
The forces between charged macromolecules, usually given in terms of osmotic pressure, are highly affected by the intervening ionic solution. While in most theoretical studies the solution is treated as a homogeneous structureless…