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Molecular gels are formed by the supramolecular assembly of low molecular weight gelators (LMWGs) in organic solvents or water. Despite significant advances in the field, our understanding of how gelator molecules lead to complex self-assembled fibrillar network (SAFIN) is rather poor. Here, we present molecular dynamics simulations to gain insights into the early-stage aggregation of self-assembled fibrillar network (SAFIN) of 12-hydroxyoctadecanamide (12-HSAm) in octane. Our simulations reveal that the hydroxyl group located at the 12th carbon position plays an important role in the fiber formation. If the hydroxyl group is removed from the backbone, then we find that the aggregates adopt a bilayer morphology rather than cylindrical fibers. Analysis of fibers reveals different morphologies such as cylindrical, tape, and junction zones. A typical cylindrical fiber diameter is 2.4-3.4 nm, while the tape-like fibers are 4.4-8.6 nm in width and 2.4-4.2 nm in depth. In the fibers, we observe that the majority of the gelator molecules interact with neighboring molecules with only one interaction site, leading to growth of the fiber in one dimension. Our simulations help explain the role of functional groups in the self-assembly of small molecules leading to gel formation.Specifically-adsorbed bottlebrush coatings are found in nature as brush-like glycoproteins that decorate biointerfaces and provide anti-fouling, lubrication, or wear-protection. Although various synthetic strategies have been developed to mimic glycoprotein structure and function, the use of these mimics is still limited because of the current lack of understanding of their adsorption behavior and surface conformation. In this paper, we examine the adsorption behavior of PEG-based, biotinylated bottlebrushes with different backbone and bristle lengths to streptavidin model surfaces in PBS. By using QCM, LSPR, and AFM, we learn how bottlebrush dimensions impact their adsorption kinetics, surface conformation, mechanical properties, and anti-fouling properties. Pitavastatin solubility dmso Our bottlebrushes qualitatively mirror the adsorption behavior of linear polymers and exhibit three kinetic regimes of adsorption (I) a transport-limited regime, (II) a pause, and (III) a penetration-limited regime. Furthermore, we find that bristle length more dramatically affects brush properties than backbone length. Generally, larger bottlebrush dimensions lead to reduced molar adsorption, retarded kinetics, weaker anti-fouling, and softer brush coatings. Longer bristles also lead to less mass adsorption, while the opposite trend is observed for increasing backbone length. In summary, our findings aid the rational design of new bottlebrush coatings by elucidating how their dimensions impact adsorption, surface conformation, and the properties of the final coating.The acetylcholinesterase inhibitor, acotiamide, improves gastric motility and is clinically used to treat functional dyspepsia. The present study aimed to identify the transporters involved in the distribution of acotiamide in stomach tissue. Acotiamide uptake by the gastric cancer-derived model cell line, Hs746 T, was Na+- and pH-independent. The initial uptake velocity of acotiamide was saturable with increasing concentrations of acotiamide and was inhibited by selective serotonin reuptake inhibitors, which are potent inhibitors of the plasma membrane monoamine transporter (PMAT). The uptake of acotiamide by PMAT gene-transfected HEK293 cells was saturable, with similar Km (197.9 μM) values to those of uptake by Hs 746T cells (106 μM). Moreover, immunoreactivity of PMAT was found in the gastric smooth muscle and vascular endothelial cells. These results suggest that PMAT contributes to the distribution of acotiamide in the stomach, where it exerts its pharmacological effects.The second harmonic signal of an amphiphilic dye embedded in a lipid bilayer has been calculated by combining molecular dynamics simulations and quantum chemistry calculations based on density functional theory. This computational approach provides insight into the morphology and dynamics of the fully hydrated biological system and the relationships linking the geometry and the environment of the dye to the amplitude of its second-order nonlinear optical response. The results point out a significant enhancement of the dynamic first hyperpolarizability of the dye induced by its interaction with the membrane and highlight the relative importance of dynamical, steric, and electrostatic effects. This computational scheme is thus particularly relevant for rationalizing the nonlinear optical contrasts revealed by second harmonic imaging microscopy of exogenous dyes embedded in biological media.Metal carbenes, derived from the decomposition of diazo compounds, are valued for their capacity to perform a variety of transformations. A unique class of acyclic, bis-diazo compounds, the donor-acceptor-acceptor 1,3-bisdiazo compounds, are described herein. These compounds are available from acyclic β-keto esters and especially reactive at the donor-acceptor diazo unit. These bisdiazo compounds react smoothly with rhodium acetate and alcohols to give monodiazo, cyclic orthoesters, presumably through the capture of a transient oxonium ylide.Highly efficient blue-emitting three-dimensional (3D) lead-free halide perovskites with excellent stability have attracted worldwide attention. Herein, a doping route was adopted to incorporate Sb3+ ions into the Cs2NaInCl6 for decorating the electronic band structure. Due to the moderate electron-phonon coupling, the Sb3+-doped Cs2NaInCl6 double perovskites showed a narrow and relatively unusual blue emission of self-trapped excitons (STEs). Density functional theory (DFT) calculation indicated that the doped Sb3+ ions could break the parity-forbidden transition rule and modulate the density of state (DOS) population effectively to boost the PLQY of STEs drastically. The optimized Sb3+Cs2NaInCl6 exhibited a PLQY of up to 75.89% and excellent stability under the consecutive illumination of 365 nm UV light for 1000 h. This kind of highly efficient lead-free Sb3+-doped Cs2NaInCl6 double perovskites may overcome the bottlenecks of severe toxicity and insufficient stability and therefore have an extensive application in the scarce blue photonic and optoelectronic fields.
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