Theoretical investigations of transition metal atom-doped MoSiN monolayers as catalysts for electrochemical CO reduction reactions.

Following the principle of single-atom catalysts (SACs), the fourth-period transition metals (TM) were designed as active sites on a MoSiN monolayer surface with N vacancy, and the catalytic mechanisms of these single-atom active sites for the conversion of CO to CO were investigated by first-principles calculations. Our results showed that the doped TM atoms on the MoSiN surface significantly enhanced the CO reduction reaction (CORR) activity compared with the pristine MoSiN monolayer. Our findings after analyzing all the doped structures in our work were as follows: (1) the Sc-, Ti-, and Mn-doped structures exhibited very low limiting potentials; (2) out of Sc-, Ti- and Mn-doped structures, the Mn@MoSiN-N structure showed the best catalytic performance with a limiting potential of only -0.

Role of thrombopoietin receptor agonists in chemotherapy-induced thrombocytopenia: A meta-analysis.

Introduction: Chemotherapy-induced thrombocytopenia (CIT) is a significant challenge in cancer treatment, often leading to dose reductions and reduced number of cycles. The limited effectiveness of platelet transfusions in managing CIT highlights the need for alternative treatments. Thrombopoietin receptor agonists (TPO-RA), including romiplostim, eltrombopag and avatrombopag, have shown potential in increasing platelet counts in CIT patients, necessitating a comprehensive analysis of their efficacy.

Enhanced Thermal Stability and Reduced Aggregation in an Antibody Fab Fragment at Elevated Concentrations.

The aggregation of protein therapeutics such as antibodies remains a major challenge in the biopharmaceutical industry. The present study aimed to characterize the impact of the protein concentration on the mechanisms and potential pathways for aggregation, using the antibody Fab fragment A33 as the model protein. Aggregation kinetics were determined for 0.

Automated segmentation and morphological characterization of placental intervillous space based on a single labeled image.

In this study, a novel method of data augmentation has been presented for the segmentation of placental histological images when the labeled data are scarce. This method generates new realizations of the placenta intervillous morphology while maintaining the general textures and orientations. As a result, a diversified artificial dataset of images is generated that can be used for training deep learning segmentation models.

Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model.

Molecular forces induced by optical excitations are connected to a wide range of phenomena, from chemical bond dissociation to intricate biological processes that underpin vision. Commonly, the description of optical excitations requires the solution of computationally demanding electronic Bethe-Salpeter equation (BSE). However, when studying non-covalent interactions in large-scale systems, more efficient methods are desirable.

Friction of magnetene, a non-van der Waals 2D material.

Two-dimensional (2D) materials are known to have low-friction interfaces by reducing the energy dissipated by sliding contacts. While this is often attributed to van der Waals (vdW) bonding of 2D materials, nanoscale and quantum confinement effects can also act to modify the atomic interactions of a 2D material, producing unique interfacial properties. Here, we demonstrate the low-friction behavior of magnetene, a non-vdW 2D material obtained via the exfoliation of magnetite, showing statistically similar friction to benchmark vdW 2D materials.

Compliance of the fish outflow tract is altered by thermal acclimation through connective tissue remodelling.

To protect the gill capillaries from high systolic pulse pressure, the fish heart contains a compliant non-contractile chamber called the bulbus arteriosus which is part of the outflow tract (OFT) which extends from the ventricle to the ventral aorta. Thermal acclimation alters the form and function of the fish atria and ventricle to ensure appropriate cardiac output at different temperatures, but its impact on the OFT is unknown. Here we used pressure-volume curves to demonstrate remodelling of passive stiffness in the rainbow trout () bulbus arteriosus following more than eight weeks of thermal acclimation to 5, 10 and 18°C.

A microfluidic approach to studying the injection flow of concentrated albumin solutions.

Abstract: Subcutaneous injection by means of prefilled syringes allows patients to self-administrate high-concentration (100 g/L or more) protein-based drugs. Although the shear flow of concentrated globulins or monoclonal antibodies has been intensively studied and related to the injection force proper of SC processes, very small attention has been paid to the extensional behavior of this category of complex fluids. This work focuses on the flow of concentrated bovine serum albumin (BSA) solutions through a microfluidic "syringe-on-chip" contraction device which shares some similarities with the geometry of syringes used in SC self-injection.

Advanced spectroscopic analysis and N-isotopic labelling study of nitrate and nitrite reduction to ammonia and nitrous oxide by .

Nitrate and nitrite reduction to ammonia and nitrous oxide by anaerobic batch cultures is investigated by advanced spectroscopic analytical techniques with N-isotopic labelling. Non-invasive, analysis of the headspace is achieved using White cell FTIR and cavity-enhanced Raman (CERS) spectroscopies alongside liquid-phase Raman spectroscopy. For gas-phase analysis, White cell FTIR measures CO, ethanol and NO while CERS allows H, N and O monitoring.

Towards an improved prediction of concentrated antibody solution viscosity using the Huggins coefficient.

The viscosity of a monoclonal antibody solution must be monitored and controlled as it can adversely affect product processing, packaging and administration. Engineering low viscosity mAb formulations is challenging as prohibitive amounts of material are required for concentrated solution analysis, and it is difficult to predict viscosity from parameters obtained through low-volume, high-throughput measurements such as the interaction parameter, k, and the second osmotic virial coefficient, B. As a measure encompassing the effect of intermolecular interactions on dilute solution viscosity, the Huggins coefficient, k, is a promising candidate as a parameter measureable at low concentrations, but indicative of concentrated solution viscosity.

Real Space-Real Time Evolution of Excitonic States Based on the Bethe-Salpeter Equation Method.

We introduce a method for constructing localized excitations and simulating the real time dynamics of excitons at the Many-Body Perturbation Theory Bethe-Salpeter Equation level. We track, on the femto-seconds scale, electron injection from a photoexcited dye into a semiconducting slab. From the time-dependent many-body wave function we compute the spatial evolution of the electron and of the hole; full electron injection is attained within 5 fs.

Cluster Percolation Causes Shear Thinning Behavior in Concentrated Solutions of Monoclonal Antibodies.

High-concentration (>100 g/L) solutions of monoclonal antibodies (mAbs) are typically characterized by anomalously large solution viscosity and shear thinning behavior for strain rates ≥10 s. Here, the link between protein-protein interactions (PPIs) and the rheology of concentrated solutions of COE-03 and COE-19 mAbs is studied by means of static and dynamic light scattering and microfluidic rheometry. By comparing the experimental data with predictions based on the Baxter sticky hard-sphere model, we surprisingly find a connection between the observed shear thinning and the predicted percolation threshold.

Ultra-thin structures of manganese fluorides: conversion from manganese dichalcogenides by fluorination.

In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations.

Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement.

Decoding behavioral aspects associated with the water molecules in confined spaces such as an interlayer space of two-dimensional nanosheets is key for the fundamental understanding of water-matter interactions and identifying unexpected phenomena of water molecules in chemistry and physics. Although numerous studies have been conducted on the behavior of water molecules in confined spaces, their reach stops at the properties of the planar ice-like formation, where van der Waals interactions are the predominant interactions and many questions on the confined space such as the possibility of electron exchange and excitation state remain unsettled. We used density functional theory and reactive molecular dynamics to reveal orbital overlap and induction bonding between water molecules and graphene sheets under much less pressure than graphene fractures.

Opposing modulation of Cx26 gap junctions and hemichannels by CO.

Key Points: A moderate increase in (55 mmHg) closes Cx26 gap junctions. This effect of CO is independent of changes in intra- or extracellular pH. The CO -dependent closing effect depends on the same residues (K125 and R104) that are required for the CO -dependent opening of Cx26 hemichannels.

Exploring Oxidative NHC-Catalysis as Organocatalytic Polymerization Strategy towards Polyamide Oligomers.

The polycondensation of diamines and dialdehydes promoted by an N-heterocyclic carbene (NHC) catalyst in the presence of a quinone oxidant and hexafluoro-2-propanol (HFIP) is herein presented for the synthesis of oligomeric polyamides (PAs), which are obtained with a number-average molecular weight (M ) in the range of 1.7-3.6 kg mol as determined by NMR analysis.

Electrochemical performance of nano-sized LiFePO-embedded 3D-cubic ordered mesoporous carbon and nitrogenous carbon composites.

Herein, we report a single-step synthesis, characterization, and electrochemical performance of nano-sized LiFePO (LFP)-embedded 3D-cubic mesoporous carbon (CSI-809) and nitrogenous carbon (MNC-859) composites. Furthermore, in order to investigate the effects of both CSI-809 and MNC-859 on the electrochemical characteristics of LFP, a systematic study was performed on the morphology and microstructure of the composites, , LFP/CSI-809 and LFP/MNC-859, using XRD, FE-SEM, FT-Raman, and BET surface area analyses. Among these composites, LFP/MNC-859 exhibited better electrochemical performance with higher specific capacity and rate capability as compared to those of LFP/CSI-809.

Frontiers in hemodialysis: Innovations and technological advances.

As increasing demand for hemodialysis (HD) treatment incurs significant financial burden to healthcare systems and ecological burden as well, novel therapeutic approaches as well as innovations and technological advances are being sought that could lead to the development of purification devices such as dialyzers with improved characteristics and wearable technology. Novel knowledge such as the development of more accurate kinetic models, the development of novel HD membranes with the use of nanotechnology, novel manufacturing processes, and the latest technology in the science of materials have enabled novel solutions already marketed or on the verge of becoming commercially available. This collaborative article reviews the latest advances in HD as they were presented by the authors in a recent symposium titled "Frontiers in Haemodialysis," held on 12th December 2019 at the Royal Society of Medicine in London.

Determination of Protein-Protein Interactions at High Co-Solvent Concentrations Using Static and Dynamic Light Scattering.

Protein-protein interactions are commonly measured in terms of the second osmotic virial coefficient, B from static light scattering (SLS) or the interaction parameter, k from dynamic light scattering (DLS). Often these measurements are carried out at high co-solvent compositions, where correction factors are required for the light scattering analysis. For lysozyme in aqueous solutions containing the co-solvents NaCl, arginine chloride, urea, sucrose or guanidine chloride, we show that B determination requires using in the light scattering equation the refractive index increment of the protein measured at constant solvent chemical potential.

Optimization Synthesis and Biosensing Performance of an Acrylate-Based Hydrogel as an Optical Waveguiding Sensing Film.

The metal-clad leaky waveguide (MCLW) is an optical biosensor consisting of a metal layer and a low index waveguide layer on a glass substrate. This label-free sensor measures refractive index (RI) changes within the waveguide layer. This work shows the development and optimization of acrylate based-hydrogel as the waveguide layer formed from PEG diacrylate (PEGDA, M 700), PEG methyl ether acrylate (PEGMEA, M 480), and acrylate-PEG-NHS fabricated on a substrate coated with 9.

Comparison of Individual and Integrated Inline Raman, Near-Infrared, and Mid-Infrared Spectroscopic Models to Predict the Viscosity of Micellar Liquids.

In many industries, viscosity is an important quality parameter which significantly affects consumer satisfaction and process efficiency. In the personal care industry, this applies to products such as shampoo and shower gels whose complex structures are built up of micellar liquids. Measuring viscosity offline is well established using benchtop rheometers and viscometers.

Role of Sheet-Edge Interactions in β-sheet Self-Assembling Peptide Hydrogels.

Hydrogels' hydrated fibrillar nature makes them the material of choice for the design and engineering of 3D scaffolds for cell culture, tissue engineering, and drug-delivery applications. One particular class of hydrogels which has been the focus of significant research is self-assembling peptide hydrogels. In the present work, we were interested in exploring how fiber-fiber edge interactions affect the self-assembly and gelation properties of amphipathic peptides.

Fatty-Acid Uptake in Prostate Cancer Cells Using Dynamic Microfluidic Raman Technology.

It is known that intake of dietary fatty acid (FA) is strongly correlated with prostate cancer progression but is highly dependent on the type of FAs. High levels of palmitic acid (PA) or arachidonic acid (AA) can stimulate the progression of cancer. In this study, a unique experimental set-up consisting of a Raman microscope, coupled with a commercial shear-flow microfluidic system is used to monitor fatty acid uptake by prostate cancer (PC-3) cells in real-time at the single cell level.

Core level spectroscopies locate hydrogen in the proton transfer pathway - identifying quasi-symmetrical hydrogen bonds in the solid state.

Short, strong hydrogen bonds (SSHBs) have been a source of interest and considerable speculation over recent years, culminating with those where hydrogen resides around the midpoint between the donor and acceptor atoms, leading to quasi-covalent nature. We demonstrate that X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy provide deep insight into the electronic structure of the short OHN hydrogen bond of 3,5-pyridinedicarboxylic acid, revealing for the first time distinctive spectroscopic identifiers for these quasi-symmetrical hydrogen bonds. An intermediate nitrogen (core level) chemical shift occurs for the almost centrally located hydrogen compared to protonated (ionic) and non-ionic analogues, and it reveals the absence of two-site disorder.

Tailoring the Performance of Organic Solvent Nanofiltration Membranes with Biophenol Coatings.

This study reports a systematic investigation of fine-tuning the filtration performance of nanofiltration membranes with biophenol coatings to produce solvent-resistant membranes with 390-1550 g mol molecular weight cutoff (MWCO) and 0.5-40 L m h bar permeance. Six kinds of inexpensive, commercial biophenols (dopamine, tannic acid, vanillyl alcohol, eugenol, morin, and quercetin) were subjected to identical oxidant-promoted polymerization to coat six kinds of loose asymmetric membrane supports: polyimide (PI), polyacrylonitrile (PAN), polysulfone (PSf), polyvinylidene difluoride (PVDF), polybenzimidazole (PBI), and polydimethylsiloxane (PDMS).