Related papers: Protein crystallization in confined geometries
As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
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…
Understanding the relationship between colloidal building block shape and self-assembled material structure is important for the development of novel materials by self-assembly. In this regard, colloidal superballs are unique building…
By combining Monte Carlo simulations and analytical models, we demonstrate and explain how the gas-to-liquid phase transition of colloidal systems confined to a spherical surface depends on the curvature and size of the surface, and on the…
We have studied phase behavior of hard gaussian overlap molecules with small anisotropic parameter confined in two plane parallel structureless hard walls. Our investigation based on standard constant-NPT Monte Carlo molecular simulation…
Inverse bicontinuous cubic phases are ubiquitous in lipid-water mixtures and consist of a lipid bilayer forming a cubic minimal surface, thereby dividing space into two cubic networks of water channels. For small hydrocarbon chain lengths,…
We investigate the radiolysis of liquid water confined in a porous silica matrix by means of an event-by-event Monte Carlo simulation of electron penetration in this composite system. We focus on the physical and physicochemical effects…
The fields of structural biology and soft matter have independently sought out fundamental principles to rationalize protein crystallization. Yet the conceptual differences and the limited overlap between the two disciplines have thus far…
The formation of (bio)molecular condensates via liquid-liquid phase separation in cells has received increasing attention, as these coacervates play important functional and regulatory roles within biological systems. However, the majority…
We study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…
Membrane proteins often form dimers and higher-order oligomers whose stability and spatial organization depend sensitively on their lipid environment. To investigate the physical principles underlying this coupling, we employ a lattice…
The linear 1-alcohols n-C16H33OH, n-C17H35OH, n-C19H37OH have been imbibed and solidified in lined up, tubular mesopores of silicon with 10 nm and 15 nm mean diameters, respectively. X-ray diffraction measurements reveal a set of six…
Inverted solubility--a crystal melting upon cooling--is observed in a handful of proteins, such as carbomonoxy hemoglobin and $\gamma$D-crystallin. In human $\gamma$D-crystallin, the phenomenon is associated with the mutation of the…
A microscopic model is proposed for the interactions between sickle hemoglobin molecules based on information from the protein data bank. A Monte Carlo simulation of a simplified two patch model is carried out, with the goal of…
Absorption of radiation by solution is described by the solution dielectric constant and can be viewed as a specific application of the dielectric theory of solutions. For ideal solutions, the dielectric boundary value problem separates the…
Using molecular dynamics calculations and the Voronoi tessellation, we study the evolution of the local structure of a soft-sphere glass versus temperature starting from the liquid phase at different quenching rates. This study is done for…
Protein aggregation via liquid-liquid phase separation (LLPS) is ubiquitous in nature and intimately connects to many human diseases. Although it is widely known that the addition of salt has crucial impacts on the LLPS of protein, full…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
We systematically study the relationship between equilibrium and non-equilibrium phase diagrams of a system of short-ranged attractive colloids. Using Monte Carlo and Brownian dynamics simulations we find a window of enhanced…