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In addition to the biologically active monomer of the protein Insulin circulating in human blood, the molecule also exists in dimeric and hexameric forms that are used as storage. The Insulin monomer contains two distinct surfaces, namely…
Adsorption at a 1-dimensional planar substrate equipped with a localized chemical inhomogeneity is studied within the framework of a continuum interfacial model from the point of view of interfacial morphology and correlation function…
Repeat proteins are made with tandem copies of similar amino acid stretches that fold into elongated architectures. Due to their symmetry, these proteins constitute excellent model systems to investigate how evolution relates to structure,…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
Here, we develop a time-dependent pore network model (PNM) to simulate the effects of surfactant-induced IFT reduction on immiscible displacement driven by constant inlet pressure, with pressure drops across the network calculated using a…
We discuss the physics of RNA as described by its secondary structure. We examine the static properties of a homogeneous RNA-model that includes pairing and base stacking energies as well as entropic costs for internal loops. For large…
Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically…
Adsorption of surfactants to fluid interfaces occurs in daily-life and technological contexts like dish washing and oil spill remediation. The surfactant surface coverage $\Gamma$ governs interface characteristics like tension $\gamma$,…
This work presents a 2.5-dimensional simulation study of the instability of current-sheets located in a medium with a strong density variation along the current layer. The initial force-free configuration is observed to undergo a two-stage…
A recent trend in Non-Rigid Structure-from-Motion (NRSfM) is to express local, differential constraints between pairs of images, from which the surface normal at any point can be obtained by solving a system of polynomial equations. The…
Protein adsorption/desorption upon nanoparticle surfaces is an important process to understand for developing new nanotechnology involving biomaterials, while atomistic picture of the process and its coupling with protein conformational…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
In this paper, we introduce an interfacial profile-preserving approach for phase field modeling for simulating incompressible two-phase flows. While the advective Cahn-Hilliard equation effectively captures the topological evolution of…
A geometric analysis of protein folding, which complements many of the models in the literature, is presented. We examine the process from unfolded strand to the point where the strand becomes self-interacting. A central question is how it…
Memristors based on two-dimensional materials (2DMs) have garnered significant attention due to their fast resistive switching (RS) behavior and atomic-level thickness, which enables low power consumption, making them promising candidates…
We report a study of long-range MoS2-substrate interaction using resonant Raman imaging. We observed a strong thickness-dependent peak shift of a Raman-forbidden mode that can be used as a new method of determining the thickness of…
We have developed a new simulation method to estimate the distance between the native state and the first transition state, and the distance between the intermediate state and the second transition state of a protein which mechanically…
The thermodynamics of proteins indicate that folding/unfolding takes place either through stable intermediates or through a two-state process without intermediates. The rather short folding times of the two-state process indicate that…
We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…
Using extensive Monte Carlo simulations, we investigate the surface adsorption of self-avoiding trails on the triangular lattice with two- and three-body on-site monomer-monomer interactions. In the parameter space of two-body, three-body,…