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Erbaş, Aykut

Publications and source records attributed to Erbaş, Aykut.

Heterogeneous flexibility can contribute to chromatin segregation in the cell nucleus

The highly and slightly condensed forms of chromatin, heterochromatin and euchromatin, respectively, segregate in the cell nucleus. Heterochromatin is more abundant in the nucleus periphery. Here, in this work, we study the mechanism of heterochromatin segregation by modeling interphase chromosomes as diblock ring copolymers confined in a rigid spherical shell using molecular dynamics simulations. In our model, heterochromatin and euchromatin are distinguished by their bending stiffnesses only, while an interaction potential between the spherical shell and chromatin is used to model lamin-associated proteins. Our simulations indicate that in the absence of attractive interactions between the nuclear shell and the chromatin, most heterochromatin segregates towards the nuclear interior due to the depletion of less flexible heterochromatin segments from the nuclear periphery. This inverted chromatin distribution, which is opposite to the conventional case with heterochromatin dominating at the periphery, is in accord with experimental observations in rod cells. This “inversion” is also found to be independent of the heterochromatin concentration and chromosome number. The chromatin distribution at the periphery found in vivo can be recovered by further increasing the bending stiffness of heterochromatin segments or by turning on attractive interactions between the nuclear shell and heterochromatin. Our results indicate that the bending stiffness of chromatin could be a contributor to chromosome organization along with differential effects of HP ⁢1⁢𝛼-driven phase segregation and of loop extruders and interactions with the nuclear envelope and topological constraints.

biomolecular & subcellular processes↗

Interactions between Polyelectrolyte Gel Surfaces

We see surfaces formed by charged polymeric species are highly abundant in both synthetic and biological systems, for which maintaining an optimum contact distance and a pressure balance is paramount. Here we investigate interactions between surfaces of two same-charged and highly swollen polyelectrolyte gels, using extensive molecular dynamic simulations and minimal analytical methods. The external-pressure responses of the gels and the polymer-free ionic solvent layer separating two surfaces are considered. Simulations confirmed that the surfaces are held apart by osmotic pressure resulting from excess charges diffusing out of the network. At a threshold pressure, the counterion-induced osmotic pressure in the gel interiors becomes nearly equal to that in solvent gap, and the gels begin to deform. At the threshold pressure, the distance between surfaces is equivalent to the electrostatic screening length imposed by excess charges. Both the solvent layer and pressure dependence are well described by an analytical model based on the Poisson–Boltzmann solution for low and moderate electrostatic strengths. Scaling descriptions for the threshold pressure and critical distance compare well with the simulations. The threshold pressure decreases with increasing polymerization degree of network chains, similar to sparsely grafted polyelectrolyte brushes. As the electrostatic coupling strength is increased, the deviations from the analytical model also increase due to condensed counterions. Our results are of great importance for systems where charged gels or gel-like structures interact in various solvents, including systems encapsulated by gels and microgels in confinement.

36 MATERIALS SCIENCE↗

Ionic Conductivity in Polyelectrolyte Hydrogels

Transport of ionic species in heterogeneous polymeric media is highly dependent on the charge distributions and interactions between mobile and immobile groups. Here we perform coarse-grained molecular dynamics simulations to study the ion dynamics in swollen polyelectrolyte gels under external electric fields. A nonlinear response of the ionic conductivity to an applied electric field, for field strengths that are comparable to the ionic coupling strength, is observed. This behavior correlates to a broadening of the ionic distribution around the polymer backbone under an increasing electric field. Also, we find that the weak-field ionic mobility in gels increases with density, which is opposite to the behavior of simple electrolytes. This relates to the mean coupling between charges that decreases in gels, but increases in simple electrolytes, with increasing density. These results provide more insights into the electric response of polyelectrolyte gels to support the development of applications that combine electric and mechanical properties of polyelectrolyte gels for energy storage, sensing, selective transport, and signal transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Morphology-enhanced conductivity in dry ionic liquids

The size polarity and tail stiffness of amphiphilic ionic liquid molecules can be tailored to obtain 3D continuous ionic channels possessing isotropic conductivities.

catalysis (homogeneous), solar (photovoltaic), bio↗