Encapsulation of stem-cell derived β-cells: A promising approach for the treatment for type 1 diabetes mellitus.

Type 1 diabetes mellitus is an auto-immune disease causing the T-cell mediated destruction of insulin-producing β-cells, resulting in chronic hyperglycemia. Current treatments such as insulin replacement therapy or the transplantation of pancreas or pancreatic islets present major disadvantages such as the constant need of drugs, as well as a shortage of donor organs. In this review, we discuss a sustainable solution to overcome these limitations combining the use of β-cells, derived from stem cells, and their encapsulation within a protective matrix.

Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes.

Results of a theoretical study devoted to comparing NLO (non-linear optics) responses of derivatives of tetracene, isochrysene, and pyrene are reported. The static hyperpolarizability β, the dipole moment μ, the HOMO and LUMO orbitals, and their energy gap were calculated using the CAM-B3LYP density functional combined with the cc-pVDZ basis set. The para-disubstituted NO-tetracene-N(CH) has the highest NLO response, which is related to a large intramolecular charge transfer.

Investigation of the Second Harmonic Generation at the Water-Vacuum Interface by Using Multi-Scale Modeling Methods.

Invited for this month's cover picture are Dr. Tárcius N. Ramos and Prof.

Tuning and transferring slow photons from TiO photonic crystals to BiVO nanoparticles for unprecedented visible light photocatalysis.

Periodic structures with alternating refractive indices such as inverse opal photonic crystals are capable of reducing the group velocity of light such that this slowed light can be more efficiently harvested for highly enhanced solar energy conversion. However, the generation, the manipulation and, in particular, the practical applications of these slow photons remain highly challenging. Here, we report the first proof of concept on the ability to control, in an inverse opal TiO-BiVO hetero-composite, the transfer of slow photons generated from the inverse opal photonic structure to the photocatalytically active BiVO nanoparticles for highly enhanced visible light photoconversion.

Unveiling the Metal-Dependent Aggregation Properties of the C-terminal Region of Amyloidogenic Intrinsically Disordered Protein Isoforms DPF3b and DPF3a.

Double-PHD fingers 3 (DPF3) is a BAF-associated human epigenetic regulator, which is increasingly recognised as a major contributor to various pathological contexts, such as cardiac defects, cancer, and neurodegenerative diseases. Recently, we unveiled that its two isoforms (DPF3b and DPF3a) are amyloidogenic intrinsically disordered proteins. DPF3 isoforms differ from their C-terminal region (C-TERb and C-TERa), containing zinc fingers and disordered domains.

Three-Dimensional Assemblies of Edge-Enriched WSe Nanoflowers for Selectively Detecting Ammonia or Nitrogen Dioxide.

Herein, we present, for the first time, a chemoresistive-type gas sensor composed of two-dimensional WSe, fabricated by a simple selenization of tungsten trioxide (WO) nanowires at atmospheric pressure. The morphological, structural, and chemical composition investigation shows the growth of vertically oriented three-dimensional (3D) assemblies of edge-enriched WSe nanoplatelets arrayed in a nanoflower shape. The gas sensing properties of flowered nanoplatelets (2H-WSe) are investigated thoroughly toward specific gases (NH and NO) at different operating temperatures.

Role of SnO Nanoparticles for a Self-Forming Barrier Layer on a Mild Steel Surface in Hydrochloric Acid Medium Containing Leaf Extract.

The self-formation of a porous organic thin-film via corrosion inhibitor supports wide applications of carbon steel in industry. Unfortunately, serious damages could be concentrated to the pinhole and/or pore locations in the porous organic film, resulting in the localized corrosion even when an optimal concentration of organic corrosion inhibitors is used. In this work, SnO nanoparticles are used for producing the more robust barrier layer via the self-migration of nanoparticles, resulting in a higher corrosion resistance, smooth and uniform protective layer, as well as the existence of SnO in the protective layer that could directly affect the high inhibition performance.

Revealing the Wonder of Natural Photonics by Nonlinear Optics.

Nano-optics explores linear and nonlinear phenomena at the nanoscale to advance fundamental knowledge about materials and their interaction with light in the classical and quantum domains in order to develop new photonics-based technologies. In this perspective article, we review recent progress regarding the application of nonlinear optical methods to reveal the links between photonic structures and functions of natural photonic geometries. Furthermore, nonlinear optics offers a way to unveil and exploit the complexity of the natural world for developing new materials and technologies for the generation, detection, manipulation, and storage of light at the nanoscale, as well as sensing, metrology, and communication.

Description of non-covalent interactions in benzyl chalcocyanate crystals from smoothed Cromer-Mann electron density distribution functions.

A well-known method to characterize non-covalent interactions consists in the topological analysis of electron density distribution (EDD) functions, complemented by the search for minima in the reduced density gradient (RDG) distributions. Here, we characterize intermolecular interactions occurring in crystals of benzyl chalcocyanate compounds through bond critical points (BCP) of the promolecular electron density (ED) built from the crystallographic Cromer-Mann parameters, at several smoothing levels. The trajectories formed by the-dependent BCP locations are interpreted in terms of the intermolecular interactions occurring within the crystal arrangements.

Refolding and biophysical characterization of the Caulobacter crescentus copper resistance protein, PcoB: An outer membrane protein containing an intrinsically disordered domain.

Copper cations play fundamental roles in biological systems, such as protein folding and stabilization, or enzymatic reactions. Although copper is essential to the cell, it can become cytotoxic if present in too high concentration. Organisms have therefore developed specific regulation mechanisms towards copper.

Investigation of the Second Harmonic Generation at the Water-Vacuum Interface by Using Multi-Scale Modeling Methods.

The Sequential Quantum Mechanics/Molecular Mechanics scheme has been enacted to perform a systematic investigation of the polarizability (α) and first hyperpolarizability (β) responses at the water-vacuum interface. After performing classical molecular dynamics simulations to provide snapshots of the structures, quantum chemistry calculations of the linear and nonlinear optical responses have been performed for clusters of five water molecules at the time-dependent DFT level in combination with different embedding schemes, ranging from point charges to polarizable point charges, with and without local field effects. When going from the bulk to the interface, the main observations of these calculations encompass i) a modest increase of the average polarizability but an increase by about a factor of two of its anisotropy, ii) an increase by about 20 % of the β response, accompanied by a small increase of its depolarization ratio, and iii) a net increase of the component of the β tensor normal to the interface (β ) as well as of β .

Structural characterisation of amyloidogenic intrinsically disordered zinc finger protein isoforms DPF3b and DPF3a.

Double PHD fingers 3 (DPF3) is a zinc finger protein, found in the BAF chromatin remodelling complex, and is involved in the regulation of gene expression. Two DPF3 isoforms have been identified, respectively named DPF3b and DPF3a. Very limited structural information is available for these isoforms, and their specific functionality still remains poorly studied.

Atmospheric pressure chemical vapor deposition growth of vertically aligned SnS and SnSe nanosheets.

Laminated metal dichalcogenides are candidates for different potential applications ranging from catalysis to nanoelectronics. However, efforts are still needed to optimize synthesis methods aiming to control the number of layers, morphology, and crystallinity, parameters that govern the properties of the synthesized materials. Another important parameter is the thickness and the length of the samples with the possibility of large-scale growth of target homogeneous materials.

Structural study of bioisosteric derivatives of 5-(1-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds.

Recently, inter-est in the isosteric replacement of a nitro-gen atom to selenium, sulfur or oxygen atoms has been highlighted in the design of potential inhibitors for cancer research. In this context, the structures of 5-(1-indol-3-yl)-2,1,3-benzotriazole derivatives [5-(1-indol-3-yl)-2,1,3-benzo-thia-diazole (bS, CHNS) and 5-(1-indol-3-yl)-2,1,3-benzoxa-diazole (bO, CHNO)], as well as a synthesis inter-mediate of the selenated bioisostere [5-[1-(benzensulfon-yl)-1-indol-3-yl]-2,1,3-benzoselena-diazole (p-bSe, CHNOSSe)] were determined using single-crystal X-ray diffraction (SCXRD) analyses. Despite being analogues, different crystal packing, torsion angles and supra-molecular features were observed, depending on the substitution of the central atoms of the benzotriazole.

How do the doping concentrations of N and B in graphene modify the water adsorption?

Understanding the interaction of water and graphene is crucial for various applications such as water purification, desalination, and electrocatalysis. Experimental and theoretical studies have already investigated water adsorption on N- and B-doped graphene. However, there are no reports available that elucidate the influences of the N and B doping content in graphene on the microscopic geometrical structure and the electronic properties of the adsorbed water.

Uncovering Hidden Dynamics of Natural Photonic Structures Using Holographic Imaging.

In this method, the potential of optics and holography to uncover hidden details of a natural system's dynamical response at the nanoscale is exploited. In the first part, the optical and holographic studies of natural photonic structures are presented as well as conditions for the appearance of the photophoretic effect, namely, the displacement or deformation of a nanostructure due to a light-induced thermal gradient, at the nanoscale. This effect is revealed by real-time digital holographic interferometry monitoring the deformation of scales covering the wings of insects induced by temperature.

Topological investigation of the reaction mechanism of glycerol carbonate decomposition by bond evolution theory.

The reaction mechanisms of the decomposition of glycerol carbonate have been investigated at the density functional theory level within the bond evolution theory. The four reaction pathways yield to 3-hydroxypropanal (TS1), glycidol (TS2a and TS2b), and 4-methylene-1,3-dioxolan-2-one (TS3). The study reveals non-concerted processes with the same number (four) of structural stability domains for each reaction pathway.

Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2-oxo-2-(4-oxo-4H-pyrido [1.2-a] pyrimidin-3-yl) polyazaheterocycle and ethylenediamine using bond evolution theory.

We investigated the flow of electron density along the cyclocondensation reaction between ethyl acetate 2-oxo-2-(4-oxo-4H-pyrido[1.2-a]pyrimidin-3-yl) polyazaheterocycle (1) and ethylenediamine (2) at the ωB97XD/6-311++G(d,p)computational method within of bond evolution theory (BET). The exploration of potential energy surface shows that this reaction has three channels (1-3) with the formation of product 3 via channel-2 (the most favorable one) as the main product and this is in good agreement with experimental observations.

Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory.

We have theoretically conducted a comprehensive investigation on the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide at the MN15/6-311++G(d,p) level of approximation. In order to revisit and understand the sequence of electronic flow rearrangement, as described in terms of electron pair distribution, within the framework of Bonding Evolution Theory (BET) approach as provided by the application of Thom's elementary Catastrophe Theory (CT) to the changes, along the intrinsic reaction coordinate, of the gradient vector field of the electron localization function (ELF). This reaction has two channels (a and b) and each one takes place via three steps.

Temporary Intermediates of L-Trp Along the Reaction Pathway of Human Indoleamine 2,3-Dioxygenase 1 and Identification of an Exo Site.

Protein dynamics governs most of the fundamental processes in the human body. Particularly, the dynamics of loops located near an active site can be involved in the positioning of the substrate and the reaction mechanism. The understanding of the functioning of dynamic loops is therefore a challenge, and often requires the use of a multi-disciplinary approach mixing, for example, crystallographic experiments and molecular dynamics simulations.

Simulation of absorption and scattering spectra of crystalline organic nanoparticles with the discrete dipole approximation: Effects of crystal shape, crystal size, and refractive index of the medium.

The effect of the shape (habit) of crystalline organic nanoparticles on their absorption spectra is studied by simulations using the discrete dipole approximation, focusing, in particular, on the vibronic structure of the absorption bands in the spectra. Simulations predict a significant effect that, for sufficiently small particles, can be simply rationalized by the depolarization factor. The crystal size and the refractive index of the medium in which the nanoparticles are embedded are also found to have an effect on the absorption spectra.

Functionalization of Mono- and Bimetallic MIL-100(Al,Fe) MOFs by Ethylenediamine: Postfunctionalization, Brønsted Acido-Basicity, and Unusual CO Sorption Behavior.

The metal sites of MIL-100(Fe), MIL-100(Fe,Al), and MIL-100(Al) metal-organic frameworks (MOFs) were decorated with ethylenediamine (EN). Interestingly, the Al-containing MOFs presented hierarchized porosity, and their structural integrity was maintained upon functionalization. Solution and solid-state NMR confirmed the grafting efficiency in the case of MIL-100(Al) and the presence of a free amine group.

Spiro-Based Thermally Activated Delayed Fluorescence Emitters with Reduced Nonradiative Decay for High-Quantum-Efficiency, Low-Roll-Off, Organic Light-Emitting Diodes.

Herein, we report the use of spiro-configured fluorene-xanthene scaffolds as a novel, promising, and effective strategy in thermally activated delayed fluorescence (TADF) emitter design to attain high photoluminescence quantum yields (Φ), short delayed luminescence lifetime, high external quantum efficiency (EQE), and minimum efficiency roll-off characteristics in organic light-emitting diodes (OLEDs). The optoelectronic and electroluminescence properties of (spiro-(fluorene-9,9'-xanthene))-based emitters (, , and ) were investigated both theoretically and experimentally. All three emitters exhibited sky blue to green emission enabled by a Herzberg-Teller mechanism in the excited state.

Structure and Dynamics of an Archeal Monoglyceride Lipase from as Revealed by Crystallography and In Silico Analysis.

The crystallographic analysis of a lipase from (PFL) previously annotated as a lysophospholipase revealed high structural conservation with other monoglyceride lipases, in particular in the lid domain and substrate binding pockets. In agreement with this observation, PFL was shown to be active on various monoacylglycerols. Molecular Dynamics (MD) studies performed in the absence and in the presence of ligands further allowed characterization of the dynamics of this system and led to a systematic closure of the lid compared to the crystal structure.

Alginate@TiO hybrid microcapsules with high in vivo biocompatibility and stability for cell therapy.

Designing new materials to encapsulate living therapeutic cells for the treatment of the diseases caused by protein or hormone deficiencies is a great challenge. The desired materials need to be biocompatible towards both entrapped cells and host organisms, have long-term in vivo stability after implantation, allow the diffusion of nutrients and metabolites, and ensure perfect immune-isolation. The current work investigates the in vivo biocompatibility and stability of alginate@TiO hybrid microcapsules and the immune-isolation of entrapped HepG2 cells, to assess their potential for cell therapy.