Proving Cooperativity of a Catalytic Reaction by Means of Nanoscale Geometry: The Case of Click Reaction.

Establishing whether a reaction is catalyzed by a single-metal catalytic center or cooperatively by a fleeting complex encompassing two such centers may be an arduous pursuit requiring detailed kinetic, isotopic, and other types of studies─as illustrated, for instance, by over a decade-long work on single-copper versus di-copper mechanisms of the popular "click" reaction. This paper describes a method to interrogate such cooperative mechanisms by a nanoparticle-based platform in which the probabilities of catalytic units being proximal can be varied systematically and, more importantly, independently of their volume concentration. The method relies on geometrical considerations rather than a detailed knowledge of kinetic equations, yet the scaling trends it yield can distinguish between cooperative and non-cooperative mechanisms.

The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value.

In this paper, we examine the crystallization tendency for two quasi-real systems, which differ exclusively in the dipole moment's value. The main advantage of the studied system is the fact that despite that their structures are entirely identical, they exhibit different physical properties. Hence, the results obtained for one of the proposed model systems cannot be scaled to reproduce the results for another corresponding system, as it can be done for simple model systems, where structural differences are modeled by the different parameters of the intermolecular interactions.

Variability of Grading DR Screening Images among Non-Trained Retina Specialists.

Poland has never had a widespread diabetic retinopathy (DR) screening program and subsequently has no purpose-trained graders and no established grader training scheme. Herein, we compare the performance and variability of three retinal specialists with no additional DR grading training in assessing images from 335 real-life screening encounters and contrast their performance against IDx-DR, a US Food and Drug Administration (FDA) approved DR screening suite. A total of 1501 fundus images from 670 eyes were assessed by each grader with a final grade on a per-eye level.

Analysis of Mutational Profile of Hypopharyngeal and Laryngeal Head and Neck Squamous Cell Carcinomas Identifies as a Potential Tumor Suppressor.

Hypopharyngeal cancer is a poorly characterized type of head and neck squamous cell carcinoma (HNSCC) with bleak prognosis and only few studies focusing specifically on the genomic profile of this type of cancer. We performed molecular profiling of 48 HPV (Human Papilloma Virus)-negative tumor samples including 23 originating from the hypopharynx and 25 from the larynx using a targeted next-generation sequencing approach. Among genes previously described as significantly mutated, , and were found to be most frequently mutated.

Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition.

In this paper, we show that a simple anisotropic model of supercooled liquid properly reflects some density scaling properties observed for experimental data, contrary to many previous results obtained from isotropic models. We employ a well-known Gay-Berne model earlier parametrized to achieve a supercooling and glass transition at zero pressure to find the point of glass transition and explore volumetric and dynamic properties in the supercooled liquid state at elevated pressure. We focus on dynamic scaling properties of the anisotropic model of supercooled liquid to gain a better insight into the grounds for the density scaling idea that bears hallmarks of universality, as follows from plenty of experimental data collected near the glass transition for different dynamic quantities.

Computer-designed repurposing of chemical wastes into drugs.

As the chemical industry continues to produce considerable quantities of waste chemicals, it is essential to devise 'circular chemistry' schemes to productively back-convert at least a portion of these unwanted materials into useful products. Despite substantial progress in the degradation of some classes of harmful chemicals, work on 'closing the circle'-transforming waste substrates into valuable products-remains fragmented and focused on well known areas. Comprehensive analyses of which valuable products are synthesizable from diverse chemical wastes are difficult because even small sets of waste substrates can, within few steps, generate millions of putative products, each synthesizable by multiple routes forming densely connected networks.

Heart Transplantation as a Result of Pediatric Inflammatory Multisystem Syndrome in an Adolescent.

Several reviews have shown that COVID-19 in children is a relatively mild disease. However, a rare complication affecting children and adolescents after COVID-19 has been identified. Pediatric inflammatory multisystem syndrome temporally associated with COVID-19 (PIMS-TS), which in some cases manifests itself as a hyperinflammatory syndrome with a multiorgan failure, may lead to death.

Overlapping association signals in the genetics of hair-related phenotypes in humans and their relevance to predictive DNA analysis.

Genetic prediction of different hair phenotypes can help reconstruct the physical appearance of an individual whose biological sample is analyzed in criminal and identification cases. Up to date, forensic prediction models for hair colour, hair shape, hair loss and hair greying have been developed, but studies investigating predictability of hair thickness and density traits are missing. First data suggesting overlapping associations in various hair features have emerged in recent years, suggesting partially common genetic basis and molecular mechanisms, and this knowledge can be used for predictive purposes.

Microbial contamination of multiple-dose preservative-free hospital ophthalmic preparations in a tertiary care hospital.

Background: It is possible that preservative-free eye drops can be contaminated. The aim of this study was to assess the incidence of microbial contamination of preservative-free hospital-prepared anti-infective eye drops and investigate factors that contribute to contamination. This finding may help to raise awareness of this problem to medical healthcare staff and patients in order to prevent the transmission of microorganisms from eye drops to the patients through treatment of pre-existing eye diseases.

Fluorene analogues of xanthenes - low molecular weight near-infrared dyes.

Fluorene-based analogues of fluorescein, rhodol, and rhodamine exhibit absorption and fluorescence beyond 800-900 nm in water, 300-400 nm red-shifted compared to the original oxygen-bridged xanthene dyes, giving potential access to low molecular weight fluorescent markers for the second biological window (NIR-II, 1000-1350 nm).

Pharmacological Treatment in Presbyopia.

Pharmacological treatment of presbyopia may be an alternative for those who want a spectacle-free scenario and an easy-to-use method with lower risk of irreversible ocular adverse events. There are two main agents, miotics and lens softeners, investigated as agents for the pharmacological treatment. Miotic agents treat presbyopia by creating a pinhole effect which may increase the depth of focus at all working distances.

Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki-Miyaura Coupling.

Applications of machine learning (ML) to synthetic chemistry rely on the assumption that large numbers of literature-reported examples should enable construction of accurate and predictive models of chemical reactivity. This paper demonstrates that abundance of carefully curated literature data may be insufficient for this purpose. Using an example of Suzuki-Miyaura coupling with heterocyclic building blocks─and a carefully selected database of >10,000 literature examples─we show that ML models cannot offer any meaningful predictions of optimum reaction conditions, even if the search space is restricted to only solvents and bases.

Tuning the aromatic backbone twist in dipyrrolonaphthyridinediones.

This communication describes the photophysical behavior of three analogs of cyclophane bearing the dipyrrolonaphthyridinedione (DPND) core. In these molecules, intersystem crossing (ISC) can be successfully induced by distinct changes in the deviation from planarity within the DPND core, allowing at the same time the emission maximum to shift from the green to red region of the visible spectrum without any synthetic modifications of the chromophore structure. This finding may build the foundation for a new paradigm for inducing ISC-type transitions within other centrosymmetric and planar cross-conjugated chromophores.

The Anti-Inflammatory Effect of Acidic Mammalian Chitinase Inhibitor OAT-177 in DSS-Induced Mouse Model of Colitis.

Inflammatory bowel diseases (IBD) are chronic and relapsing gastrointestinal disorders, where a significant proportion of patients are unresponsive or lose response to traditional and currently used therapies. In the current study, we propose a new concept for anti-inflammatory treatment based on a selective acidic mammalian chitinase (AMCase) inhibitor. The functions of chitinases remain unclear, but they have been shown to be implicated in the pathology of various inflammatory disorders regarding the lung (asthma, idiopathic pulmonary fibrosis) and gastrointestinal tract (IBD and colon cancer).

Simulation Study of Chain-like Body Translocation through Conical Pores in Thick Membranes.

Artificial membranes with conical pores and controllable thickness reveal ionic-transport capabilities that are superior compared with those offered by cylindrical pores. By simulating the translocation of an abstract chain-like body through a conical pore in a membrane with a variable thickness, we formulate a statistical model of the translocation time τ. Our rough model encodes the biochemical details of a given real chain-like molecule as evolving sequences of the allowed chain-like body's conformations.

Typhus works of Rudolf Weigl, PhD, Ludwik Fleck, MD, and Eugeniusz Łazowski, MD, against the Nazis.

Typhus has been present in Central Europe and Russia since the 19th century, but it was not until 1918 that it became an epidemic problem in Poland. Poverty, general devastation, unsanitary living conditions, and the extensive spread of the disease forced the Polish government to organize effective measures to improve the population's health. One such measure was the establishment of a typhus research center in Lviv.

The Impact of Study-at-Home During the COVID-19 Pandemic on Myopia Progression in Chinese Children.

To assess the impact of study-at-home during the COVID-19 pandemic on myopia development in Chinese schoolchildren. This historical cohort involved two groups with a total of 154 children. The exposed group was formed from 77 children aged 8 to 10 years who studied at home in the 7-month period during the COVID-19 pandemic (follow-up period: January - August 2020) and did not study at home in the 7-month period before the COVID-19 outbreak (baseline period: July 2019 - January 2020).

Machine Learning to Determine Risk Factors for Myopia Progression in Primary School Children: The Anyang Childhood Eye Study.

Introduction: To investigate the risk factors for myopia progression in primary school children and build prediction models by applying machine learning to longitudinal, cycloplegic autorefraction data.

Methods: A total of 2740 children from grade 1 to grade 6 were examined annually over a period of 5 years. Myopia progression was determined as change in cycloplegic autorefraction.

Verification of insertion-deletion markers (InDels) and microsatellites (STRs) as subsidiary tools for inferring Slavic population ancestry.

Genetic markers for the prediction of biogeographical ancestry have proved to be effective tools for law enforcement agencies for many years now. In this study, we attempted to assess the potential of insertion-deletion markers (InDel) and microsatellites (STRs) as subsidiary polymorphisms for inference of Slavic population ancestry. For that purpose, we genotyped Slavic-speaking populations samples from Belarus, the Czech Republic, Poland, Serbia, Ukraine and Russia in 46 InDels and 15 STRs by PCR and capillary electrophoresis and analyzed for between-population differentiation with the use of distance-based methods (FST, principal component analysis and multidimensional scaling).

An association between copy number variation of enhancer involved in craniofacial development and biogeographic ancestry.

Human facial morphology is a combination of many complex traits and is determined by a large number of genes and enhancers. Here, we report a Copy Number Variation (CNV) study of enhancer hs1431 in populations of Central European and South Siberian ancestry. Central European samples included 97 Poles, while South Siberian samples included 78 Buryats and 27 Tuvinians.

Role of cardiac magnetic resonance in heart failure of initially unknown etiology: A 10-year observational study.

Background: The heart failure (HF) population is estimated to be 64.3 million people worldwide and continues to grow. Identifying the underlying cause of HF is crucial for patient management and prognosis.

Cold atoms meet lattice gauge theory.

The central idea of this review is to consider quantum field theory models relevant for particle physics and replace the fermionic matter in these models by a bosonic one. This is mostly motivated by the fact that bosons are more 'accessible' and easier to manipulate for experimentalists, but this 'substitution' also leads to new physics and novel phenomena. It allows us to gain new information about among other things confinement and the dynamics of the deconfinement transition.