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The mechanical properties of many supramolecular materials are often determined by non-covalent interactions that arise from an interplay between chemical composition and molecular microstructural organization. The reversible nature of…
We study the impact of mutations (changes in amino acid sequence) on the thermodynamics of simple protein-like heteropolymers consisting of N monomers, representing the amino acid sequence. The sequence is designed to fold into its native…
A DNA-protein complex modelled by a semiflexible chain and an attractive spherical core is studied in the situation when an external stretching force is acting on one end monomer of the chain while the other end monomer is kept fixed in…
The use of polymer-based surfactants in the double-emulsion (water/oil/water, W/O/W) solvent-evaporation technique is becoming a widespread strategy for preparing biocompatible and biodegradable polymeric nanoparticles (NPs) loaded with…
In biology, there are several processes in which unfolded protein chains are transported along narrow-tube channels. Normally, without such a severe configurational constraint, unfolded polypeptides would not bind to each other. However,…
We have used kinetic Monte Carlo simulations to study the kinetics of unfolding of cross-linked polymer chains under mechanical loading. As the ends of a chain are pulled apart, the force transmitted by each crosslink increases until it…
Morphology of polymer electrolytes membranes (PEM), e.g., Nafion, inside PEM fuel cell catalyst layers has significant impact on the electrochemical activity and transport phenomena that determine cell performance. In those regions, Nafion…
The folding of the cholesterol trapping apolipoprotein A1 in aqueous solution at increasing ionic strength is studied using atomically detailed molecular dynamics simulations. We calculate various structural properties to characterize the…
The conformational dynamics of a single protein molecule in a shear flow is investigated using Brownian dynamics simulations. A structure-based coarse grained model of a protein is used. We consider two proteins, ubiquitin and integrin, and…
Effects of chain length compatibility and molecular ratio on the two-dimensional crystallization of a binary mixed surfactant system with non-identical molecular size and its consequence on retardation to water evaporation are described via…
We revisit the charge-regulation mechanism of macro-ions and apply it to mobile macro-ions in a bathing salt solution. In particular, we examine the effects of correlation between various adsorption/desorption sites and analyze the…
Optical tweezers microrheology (OTM) offers a powerful approach to probe the nonlinear response of complex soft matter systems, such as networks of entangled polymers, over wide-ranging spatiotemporal scales. OTM can also uniquely…
Polymer fibers consist of macromolecules oriented along the fiber axis. Better alignment of chains leads to an increased strength of the fiber. It is believed that the key factor preventing formation of a perfectly oriented fiber is…
Immense field enhancement and nanoscale confinement of light are possible within nanoparticle-on-mirror (NPoM) plasmonic resonators, which enable novel optically-activated physical and chemical phenomena, and render these nanocavities…
We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The…
Understanding how entanglements affect the behaviour of polymeric complex fluids is an open challenge in many fields. To elucidate the nature and consequence of entanglements in dense polymer solutions, we propose a novel method: a…
Uranium mononitride, UN, is considered a potential accident tolerant fuel due to its high uranium density, high thermal conductivity, and high melting point. Compared with the relatively inert UO2, UN has a high reactivity in water,…
Self-assembly of polymers at liquid interfaces using non-covalent interactions has emerged as a promising technique to reversibly produce self-healing membranes. Besides the assembly process, it is also crucial to control the mechanical…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
Current contradictory understanding of passivation comes from overly-complex passive models, defective characterization and misplaced theoretical approaches. From brand-new experimentation, we find that a Ti passive membrane has…