Investigation of the titanium-mediated catalytic enantioselective oxidation of aryl benzyl sulfides containing heterocyclic groups.

Our enantioselective oxidation protocol, based upon hydroperoxides in the presence of a titanium/(,)-hydrobenzoin catalyst, was tested for the first time with aryl benzyl sulfides containing heterocyclic moieties (2-thienyl, 2-pyridyl and benzimidazolyl), two of them being connected with the blockbuster omeprazole drug. Good yields of enantiopure sulfoxides were obtained in most cases. Two exceptions of unsatisfactory enantioselectivity in the oxidation of benzimidazolyl sulfides are reported.

Harnessing prion-inspired amyloid self-assembly for sustainable and biocompatible proton conductivity.

Protein-based materials have emerged as promising candidates for proton-conducting biomaterials. Therefore, drawing inspiration from the amino acid composition of prion-like domains, we designed short self-assembling peptides incorporating the (X-Tyr) motif, with X representing Asn, Gly and Ser, which form fibrillar structures capable of conducting protons. In this study, we conducted an analysis of the conductivity capacity of these fibers, with a focus on temperature and frequency dependence of conductivity.

Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.

Reticular materials constructed from regular molecular building blocks (MBBs) have been widely explored in the past three decades. Recently, there has been increasing interest in the assembly of novel, intricate materials using less-symmetric ligands; however, current methods for predicting structure are not amenable to this increased complexity. To address this gap, we propose herein a generalised version of the net-clipping approach for anticipating the topology of metal-organic frameworks (MOFs) assembled from organic linkers and different polygonal and polyhedral MBBs.

Survival of skyrmions along granular racetracks at room temperature.

Skyrmions can be envisioned as bits of information that can be transported along nanoracetracks. However, temperature, defects, and/or granularity can produce diffusion, pinning, and, in general, modification in their dynamics. These effects may cause undesired errors in information transport.

Dimensionality-driven metal-insulator transition in spin-orbit-coupled IrO.

A metal-insulator transition is observed in spin-orbit-coupled IrO thin films upon reduction of the film thickness. In the epitaxially grown samples, the critical thickness ( ∼ 1.5-2.

Methods to determine the quality of acid oils and fatty acid distillates used in animal feeding.

Acid oils and fatty acid distillates are by-products from the refining of edible oils and fats. They are used as feed ingredients, but their highly variable composition sometimes affects the productive parameters of the animals. Thus, their quality control and standardization are necessary.

Atomistic fibrillar architectures of polar prion-inspired heptapeptides.

This article provides the computational prediction of the atomistic architectures resulting from self-assembly of the polar heptapeptide sequences NYNYNYN, SYSYSYS and GYGYGYG. Using a combination of molecular dynamics and a newly developed tool for non-covalent interaction analysis, we uncover the properties of a new class of bionanomaterials, including hydrogen-bonded polar zippers, and the relationship between peptide composition, fibril geometry and weak interaction networks. Our results, corroborated by experimental observations, provide the basis for the rational design of prion-inspired nanomaterials.

Multi-scale analysis of radio-frequency performance of 2D-material based field-effect transistors.

Two-dimensional materials (2DMs) are a promising alternative to complement and upgrade high-frequency electronics. However, in order to boost their adoption, the availability of numerical tools and physically-based models able to support the experimental activities and to provide them with useful guidelines becomes essential. In this context, we propose a theoretical approach that combines numerical simulations and small-signal modeling to analyze 2DM-based FETs for radio-frequency applications.

Hybrid approach to obtain high-quality BaMO perovskite nanocrystals.

A novel hybrid solvothermal approach for perovskite nanocrystal formation accurate control of the hydrolytic process is reported. This new synthetic methodology sets a whole general route to successfully tune the sizes of high-quality BaMO (M = Ti, Zr, and Hf) perovskite nanocrystals. Purely cubic-phase nanocrystals (stable in alcohol media) were obtained using controlled water amounts, combining the well-known aqueous sol-gel process with the classic solvothermal method.

First record of Harpellales, Orphellales (Kickxellomycotina) and Amoebidiales (Mesomycetozoea) from Bulgaria, including a new species of .

This paper presents the results obtained from a short survey performed in Bulgaria, southeast Europe, where the trichomycetes (sensu lato), an ecological group of arthropod gut endosymbionts, were previously completely unknown. The present study initiates the comprehension of these cryptic organisms, members of the Kickxellomycotina (Harpellales, Orphellales) and the Mesomycetozoea (Amoebidiales), in this Balkan country. Eighteen new geographic records for Bulgaria are reported, including 10 species of Harpellales, three species of Orphellales and five species of Amoebidiales.

The first Laboulbeniales (Ascomycota, Laboulbeniomycetes) from an American millipede, discovered through social media.

Laboulbeniales are highly specialized arthropod-associated fungi. The majority of the almost 2200 known species live on insects, although they also occur on other arthropod hosts. Recently, the number of Laboulbeniales associated with millipedes has increased considerably.

Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2: a combined molecular dynamics and QM/MM study.

Cyclooxygenases (COXs) are the enzymes responsible for the biosynthesis of prostaglandins, eicosanoids that play a major role in many physiological processes. Particularly, prostaglandins are known to trigger inflammation, and COX-2, the enzyme isoform associated with this inflammatory response, catalyzes the cyclooxidation of arachidonic acid, leading to prostaglandin G2. For this reason, COX-2 has been a very important pharmacological target for several decades now.

'Green' Cr(iii)-glycine electrolyte for the production of FeCrNi coatings: electrodeposition mechanisms and role of by-products in terms of coating composition and microstructure.

The electrodeposition of stainless steel-like FeCrNi alloys for miniaturised devices is appealing as it would allow combining excellent material properties ( corrosion resistance, hardness, biocompatibility) at low-cost. However, conventional baths often contain hazardous hexavalent chromium. Cr-based alloys electrodeposited from environmentally friendly trivalent chromium electrolytes are crucial for industrial application for facilitating the transition towards sustainable and ecological production and processing.

Using evolved gas analysis - mass spectrometry to characterize adsorption on a nanoparticle surface.

The surface chemistry of nanoparticles is the key factor to control and predict their interactions with molecules, ions, other particles, other materials, or substrates, determining key properties such as nanoparticle stability or biocompatibility. In consequence, the development of new techniques or modification of classical techniques to characterize nanoparticle surfaces is of utmost importance. Here, a classical analysis technique, thermally evolved gas analysis - mass spectrometry (EGA-MS), is employed to obtain an image of the nanoparticle-solvent interface, unraveling the molecules present on the surface.

Electrocarboxylation of 1-chloro-(4-isobutylphenyl)ethane with a silver cathode in ionic liquids: an environmentally benign and efficient way to synthesize Ibuprofen.

Electrocarboxylation of organic halides is one of the most widely used approaches for valorising CO. In this manuscript, we report a new greener synthetic route for synthesising 2-(4-isobutylphenyl)propanoic acid, Ibuprofen, one of the most popular non-steroidal anti-inflammatory drugs (NSAIDs). The joint use of electrochemical techniques and ionic liquids (ILs) allows CO to be used as a C-organic building block for synthesising Ibuprofen in high yields, with conversion ratios close to 100%, and under mild conditions.

Efficient bioactive oligonucleotide-protein conjugation for cell-targeted cancer therapy.

Oligonucleotide-protein conjugates have important applications in biomedicine. Simple and efficient methods are described for the preparation of these conjugates. Specifically, we describe a new method in which a bifunctional linker is attached to thiol-oligonucleotide to generate a reactive intermediate that is used to link to the protein.

Correction: A new family of fullerene derivatives: fullerene-curcumin conjugates for biological and photovoltaic applications.

[This corrects the article DOI: 10.1039/C8RA08334G.].

Correction: Rational design of a peptide capture agent for CXCL8 based on a model of the CXCL8:CXCR1 complex.

[This corrects the article DOI: 10.1039/C4RA13749C.].

Trans-heteroclinic bifurcation: a novel type of catastrophic shift.

Global and local bifurcations are extremely important since they govern the transitions between different qualitative regimes in dynamical systems. These transitions or tipping points, which are ubiquitous in nature, can be smooth or catastrophic. Smooth transitions involve a continuous change in the steady state of the system until the bifurcation value is crossed, giving place to a second-order phase transition.

Encoding Magnetic States in Monopole-Like Configurations Using Superconducting Dots.

, , are generated by using a completely new and versatile approach based on the combination of superconductivity and magnetism. Robust, stable, and easily controllable complex spin structures are encoded, modified, and annihilated in a continuous magnetic thin film by defining a variety of magnetic states in superconducting dots.

Structural Preferences in Phosphanylthiolato Platinum(II) Complexes.

Invited for this month's cover picture are the groups of Prof. Alfonso Polo and Dr. Albert Poater at the Universitat de Girona, as well as their collaborators from the Universitat Autònoma de Barcelona and the Institute of Chemical Research of Catalonia.

Structural Preferences in Phosphanylthiolato Platinum(II) Complexes.

The transition-metal complexes of heterotopic phosphanylthiolato ligands are useful in various reactions which depend on the stereochemistry of the complexes. Bis-chelate complex [Pt(SCH2CH2PPh2-κ(2) P,S)2] (1) was obtained in good yields by direct base-free substitution reaction of the corresponding phosphanylthiol (HSCH2CH2PPh2) with K2PtCl4 or by oxidative addition of the same phosphanylthiol to Pt(PPh3)4. In agreement with the antisymbiosis rule, complex 1 shows a cis-P,P arrangement in solid state crystallizing in the monoclinic system (C2/c).

A case of bilateral macrodontia of mandibular second premolars from a Chalcolithic context in the Iberian Peninsula.

Isolated macrodontia, consisting of the gigantism of a single tooth, is an extremely rare condition. Only 16 cases of isolated macrodontia of mandibular second premolars have been reported to date. Although the aetiology of this phenomenon remains unknown, many authors have related it to the control of the apoptotic process, leading to the patterning and size of dental cusps.