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In cellular environment, confinement and macromulecular crowding play an important role on thermal stability and folding kinetics of a protein. We have resorted to a generalized version of the Wako-Saito-Munoz-Eaton model for protein…
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…
While stretching of most polymer chains leads to rather featureless force-extension diagrams, some, notably DNA, exhibit non-trivial behavior with a distinct plateau region. Here we propose a unified theory that connects force-extension…
The advent of solid state nanodevices allows for interrogating the physico-chemical properties of a polyelectrolyte chain by electrophoretically driving it through a nanopore. Salient dynamical aspects of the translocation process have been…
Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…
We perform molecular dynamics simulations for a simple coarse-grained model of crambin placed inside of a softly repulsive sphere of radius R. The confinement makes folding at the optimal temperature slower and affects the folding…
Aqueous solutions provide a medium for many important reactions in chemical synthesis, industrial processes, environmental chemistry, and biological functions. It is an accepted fact that aqueous solvents can be direct participants to the…
We consider the simplest representative of the class of multiply branched polymer macromolecules, known as a pom-pom structure. The molecule consists of a backbone linear chain terminated by two branching points with functionalities…
Active polymers possess numerous unique properties that are quite different from those observed in the system of small active molecule due to the intricate interplay between their activity and topological constraints. This study focuses on…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
We investigate the effect of mobile polymer brushes on proteins embedded in biological membranes by employing both Asakura-Oosawa type of theoretical model and coarse-grained molecular dynamics simulations. The brush polymer-induced…
We propose a continuum theory to model the Mullins effect, which is ubiquitously observed in polymer composites. In the theory, the softening of the materials during the stretching process is accounted for by considering the delamination of…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
Using scaled-particle theory for binary mixtures of two-dimensional hard particles with rotational freedom, we analyse the stability of nematic phases and the demixing phase behaviour of a variety of mixtures, focussing on cases where at…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
Polymers with the same chemical composition can provide different properties by reducing the dimension or simply by altering their nanostructure. Recent literature works report hundreds of examples of advances methods in the fabrication of…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metallic conductivity. However, the tendency of the interlayer…
We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of…
Unstructured proteins can modulate cellular responses to environmental conditions by undergoing coil-globule transitions and phase separation. However, the molecular mechanisms of these phenomena still need to be fully understood. Here, we…