Synergism of primary and secondary interactions in a crystalline hydrogen peroxide complex with tin.

Despite the significance of HO-metal adducts in catalysis, materials science and biotechnology, the nature of the interactions between HO and metal cations remains elusive and debatable. This is primarily due to the extremely weak coordinating ability of HO, which poses challenges in characterizing and understanding the specific nature of these interactions. Herein, we present an approach to obtain HO-metal complexes that employs neat HO as both solvent and ligand.

Moldable Plastics (Polycaprolactone) can be Acutely Toxic to Developing Zebrafish and Activate Nuclear Receptors in Mammalian Cells.

Popularized on social media, hand-moldable plastics are formed by consumers into tools, trinkets, and dental prosthetics. Despite the anticipated dermal and oral contact, manufacturers share little information with consumers about these materials, which are typically sold as microplastic-sized resin pellets. Inherent to their function, moldable plastics pose a risk of dermal and oral exposure to unknown leachable substances.

Enhanced charge capacity and stability of Germanium(IV) Sulfide-Based anodes through Triton X100-Assisted synthesis and polysulfide shuttle mitigation.

Highly soluble germanium oxide,an amorphous macroreticular form of germanium oxide, was used as a precursor for the deposition of GeSon reduced graphene oxide (rGO) through a low-temperature, wet-chemistry process. Thermal treatment of the solid provided an ultrathin rGO - supported amorphous GeScoating. The GeS@rGO composite was tested as a lithium ion battery (LIB) anode.

Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of ,'-bis(haloacetyl) bispidines.

The halogen bonding in molecular crystals and supramolecular assemblies has been widely investigated. Special attention is given to the molecular structures capable of simultaneously exhibiting different types of non-covalent interactions, including conventional hydrogen bonds and halogen bonds. This paper systematically analyzes crystalline peroxosolvates of bispidine-based bis-amide derivatives, containing haloacetic acid residues, namely previously reported 1,1'-(1,5-dimethyl-3,7-diazabicyclo[3.

A community effort in SARS-CoV-2 drug discovery.

The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against COVID-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors.

Jupiter Science Enabled by ESA's Jupiter Icy Moons Explorer.

ESA's Jupiter Icy Moons Explorer (JUICE) will provide a detailed investigation of the Jovian system in the 2030s, combining a suite of state-of-the-art instruments with an orbital tour tailored to maximise observing opportunities. We review the Jupiter science enabled by the JUICE mission, building on the legacy of discoveries from the Galileo, Cassini, and Juno missions, alongside ground- and space-based observatories. We focus on remote sensing of the climate, meteorology, and chemistry of the atmosphere and auroras from the cloud-forming weather layer, through the upper troposphere, into the stratosphere and ionosphere.

Bayesian monitoring of COVID-19 in Sweden.

In an effort to provide regional decision support for the public healthcare, we design a data-driven compartment-based model of COVID-19 in Sweden. From national hospital statistics we derive parameter priors, and we develop linear filtering techniques to drive the simulations given data in the form of daily healthcare demands. We additionally propose a posterior marginal estimator which provides for an improved temporal resolution of the reproduction number estimate as well as supports robustness checks via a parametric bootstrap procedure.

Bioinspired Non-Heme Mn Catalysts for Regio- and Stereoselective Oxyfunctionalizations with H O.

In recent years, metalloenzymes-mediated highly selective oxidations of organic substrates under mild conditions have been inspiration for developing synthetic bioinspired catalyst systems, capable of conducting such processes in the laboratory (and, in the future, in industry), relying on easy-to-handle and environmentally benign oxidants such as H O . To date, non-heme manganese complexes with chiral bis-amino-bis-pyridylmethyl and structurally related ligands are considered as possessing the highest synthetic potential, having demonstrated the ability to mediate a variety of chemo- and stereoselective oxidative transformations, such as epoxidations, C(sp )-H hydroxylations and ketonizations, oxidative desymmetrizations, kinetic resolutions, etc. Furthermore, in the past few years non-heme Mn based catalysts have become the major platform for studies focused on getting insight into the molecular mechanisms of oxidant activation and (stereo)selective oxygen transfer, testing non-traditional hydroperoxide oxidants, engineering catalytic sites with enzyme-like substrate recognition-based selectivity, exploration of catalytic regioselectivity trends in the oxidation of biologically active substrates of natural origin.

Organoantimony Dihydroperoxides: Synthesis, Crystal Structures, and Hydrogen Bonding Networks.

Despite growing interest in the potential applications of p-block hydroperoxo complexes, the chemistry of inorganic hydroperoxides remains largely unexplored. For instance, single-crystal structures of antimony hydroperoxo complexes have not been reported to date. Herein, we present the synthesis of six triaryl and trialkylantimony dihydroperoxides [MeSb(OOH), MeSb(OOH)·HO, PhSb(OOH)·0.

GRAPE: genomic relatedness detection pipeline.

Classifying the degree of relatedness between pairs of individuals has both scientific and commercial applications. As an example, genome-wide association studies (GWAS) may suffer from high rates of false positive results due to unrecognized population structure. This problem becomes especially relevant with recent increases in large-cohort studies.

Silver nanoparticle-modified melt-blown polypropylene: Antibacterial and antifungal properties and antiviral activity against SARS-CoV-2.

Melt-blown polymer fiber materials are frequently used in the face mask manufacturing. In the present work, a melt-blown polypropylene tape was modified by silver nanoparticles using chemical metallization. The silver coatings on the fiber surface consisted of crystallites 4-14 nm in size.

Electrochemical Behavior of Reduced Graphene Oxide Supported Germanium Oxide, Germanium Nitride, and Germanium Phosphide as Lithium-Ion Battery Anodes Obtained from Highly Soluble Germanium Oxide.

Germanium and germanium-based compounds are widely used in microelectronics, optics, solar cells, and sensors. Recently, germanium and its oxides, nitrides, and phosphides have been studied as active electrode materials in lithium- and sodium-ion battery anodes. Herein, the newly introduced highly soluble germanium oxide (HSGO) was used as a versatile precursor for germanium-based functional materials.

Speciation of Tellurium(VI) in Aqueous Solutions: Identification of Trinuclear Tellurates by O, Te, and Te NMR Spectroscopy.

Tellurates have attracted the attention of researchers over the past decade due to their properties and as less toxic forms of tellurium derivatives. However, the speciation of Te(VI) in aqueous solutions has not been comprehensively studied. We present a study of the equilibrium speciation of tellurates in aqueous solutions at a wide pH range, 2.

Impulsive time series modeling with application to luteinizing hormone data.

This work considers the estimation of impulsive time series pertaining to biomedical systems and, in particular, to endocrine ones. We assume a signal model in the form of the output of a continuous linear time-invariant system driven by a sequence of instantaneous impulses, which concept is utilized here, in particular, for modeling of the male reproductive hormone axis. An estimation method to identify the impulsive sequence and the continuous system dynamics from sampled measurements of the output is proposed.

Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates.

Energy/enthalpy of intermolecular hydrogen bonds (H-bonds) in crystals have been calculated in many papers. Most of the theoretical works used non-periodic models. Their applicability for describing intermolecular H-bonds in solids is not obvious since the crystal environment can strongly change H-bond geometry and energy in comparison with non-periodic models.

Continuous and Discrete Volterra-Laguerre Models With Delay for Modeling of Smooth Pursuit Eye Movements.

The mathematical modeling of the human smooth pursuit system from eye-tracking data is considered. Recently developed algorithms for the estimation of Volterra-Laguerre (VL) models with explicit time delay are applied in continuous and discrete time formulations to experimental data collected from Parkinsonian patients in different medication states and healthy controls. The discrete VL model with an explicit time delay and the method for its estimation are first introduced in this paper.

Triphenyllead Hydroperoxide: A 1D Coordination Peroxo Polymer, Single-Crystal-to-Single-Crystal Disproportionation to a Superoxo/Hydroxo Complex, and Application in Catalysis.

The synthesis, transformation, and application in catalysis of triphenyllead hydroperoxide, the first dioxygen lead complex, are described. Triphenyllead hydroperoxide is characterized by Pb nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, and single-crystal X-ray diffraction, revealing the first one-dimensional (1D) coordination peroxo polymer. Photolytic isomorphous transformation of PhPbOOH yields a mixed hydroxo/superoxo crystalline structure, the first nonalkali superoxo crystalline metal salt, which is stable up to 100 °C.

Comprehensive assessment of NR ligand polypharmacology by a multiplex reporter NR assay.

Nuclear receptors (NR) are ligand-modulated transcription factors that regulate multiple cell functions and thus represent excellent drug targets. However, due to a considerable NR structural homology, NR ligands often interact with multiple receptors. Here, we describe a multiplex reporter assay (the FACTORIAL NR) that enables parallel assessment of NR ligand activity across all 48 human NRs.

A novel chemo-phenotypic method identifies mixtures of salpn, vitamin D3, and pesticides involved in the development of colorectal and pancreatic cancer.

Environmental chemical (EC) exposures and our interactions with them has significantly increased in the recent decades. Toxicity associated biological characterization of these chemicals is challenging and inefficient, even with available high-throughput technologies. In this report, we describe a novel computational method for characterizing toxicity, associated biological perturbations and disease outcome, called the Chemo-Phenotypic Based Toxicity Measurement (CPTM).

Comparison of Proton Acceptor and Proton Donor Properties of HO and HO in Organic Crystals of Drug-like Compounds: Peroxosolvates vs. Crystallohydrates.

Two new peroxosolvates of drug-like compounds were synthesized and studied by a combination of X-ray crystallographic, Raman spectroscopic methods, and periodic DFT computations. The enthalpies of H-bonds formed by hydrogen peroxide (HO) as a donor and an acceptor of protons were compared with the enthalpies of analogous H-bonds formed by water (HO) in isomorphic (isostructural) hydrates. The enthalpies of H-bonds formed by HO as a proton donor turned out to be higher than the values of the corresponding H-bonds formed by HO.

Micro-mesoporous submicron silica particles with pore size tunable in a wide range: synthesis, properties and prospects for LED manufacturing.

An approach has been developed that allows the synthesis of submicron spherical silica particles with a controlled micro-mesoporous structure possessing a large specific surface area (up to 1300 mg). Particle synthesis is carried out by the hydrolysis of a mixture of various organosilanes mostly associated either with CTAB or with each other. A change in the concentration of CTAB in the reaction mixture apparently leads to a change in the formation mechanism of nuclei for the silica particle growth, which allows for varying the diameter of the synthesized particles in the range from 40-450 nm.

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions.

Despite the technological importance of urea perhydrate (percarbamide) and sodium percarbonate, and the growing technological attention to solid forms of peroxide, fewer than 45 peroxosolvates were known by 2000. However, recent advances in X-ray diffractometers more than tripled the number of structurally characterized peroxosolvates over the last 20 years, and even more so, allowed energetic interpretation and gleaning deeper insight into peroxosolvate stability. To date, 134 crystalline peroxosolvates have been structurally resolved providing sufficient insight to justify a first review article on the subject.

Identification of Barium Hydroxo-Hydroperoxostannate Precursor for Low-Temperature Formation of Perovskite Barium Stannate.

A breakthrough "superoxide colloidal solution route" for low-temperature synthesis of barium and strontium stannate perovskites and their doped analogues was recently introduced. The synthesis starts from hydrogen peroxide-rich stannate solutions and yields a so-called "crystalline superoxide molecular cluster" that is converted by low temperature (<300 °C) to the respective perovskites. In this paper, the so-called "crystalline superoxide molecular cluster" is identified as a superoxide-free, barium trihydroxo(hydroperoxo)peroxostannate, BaSn(OH)(OOH)(OO) phase (BHHPS).

Harmonized Cross-Species Assessment of Endocrine and Metabolic Disruptors by Ecotox FACTORIAL Assay.

Environmental pollution is a threat to humans and wildlife species. Of particular concern are endocrine disrupting chemicals (EDCs). An important target of EDCs is nuclear receptors (NRs) that control endocrine and metabolic responses through transcriptional regulation.

Significant Enhancement of Antimicrobial Activity in Oxygen-Deficient Zinc Oxide Nanowires.

The fabrication of antimicrobial surfaces that exhibit enhanced activity toward a large variety of microbial species is one of the major challenges of our time. In fact, the negative effects associated with both bacterial and fungal infections are enormous, especially considering that many microbial species are developing resistance to known antibiotics. In this work, we show how a combination of a specific surface morphology and surface chemistry can create a surface that exhibits nearly 100% antimicrobial activity toward both Gram-negative and Gram-positive bacteria and fungal cells.