Rates of PSMA PET Staging and Positivity in Newly Diagnosed Prostate Cancer in a National Health Care System.

Prostate-specific membrane antigen (PSMA) PET was approved by the U.S. Food and Drug Administration in 2020 for the staging of newly diagnosed prostate cancer, yet rates of adoption and real-world positivity rates are unknown.

Antigen presentation by MHC-II is shaped by competitive and cooperative allosteric mechanisms of peptide exchange.

Major histocompatibility complex class II (MHC-II) presents antigens to T helper cells. The spectrum of presented peptides is regulated by the exchange catalyst human leukocyte antigen DM (HLA-DM), which dissociates peptide-MHC-II complexes in the endosome. How susceptible a peptide is to HLA-DM is mechanistically not understood.

Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy.

This work introduces a dedicated thermostatization strategy for molecular dynamics simulations of gaseous systems. The proposed thermostat is based on the stochastic canonical velocity rescaling approach by Bussi and co-workers and is capable of ensuring an equal distribution of the kinetic energy among the translational, rotational, and vibrational degrees of freedom. The outlined framework ensures the correct treatment of the kinetic energy in gaseous systems, which is typically not the case in standard approaches due to the limited number of collisions between particles associated with a large free mean path.

Risk assessment of complex organoarsenic species in food.

The European Commission asked EFSA for a risk assessment on complex organoarsenic species in food. They are typically found in marine foods and comprise mainly arsenobetaine (AsB), arsenosugars and arsenolipids. For AsB, no reference point (RP) could be derived because of insufficient toxicity data.

High-pressure synthesis and crystal structure analysis of PbTeO, a UV transparent material.

Using the additional parameter pressure (Walker-type multianvil device), the lead(II) oxidotellurate(VI) PbTeO was synthesized at conditions of 8 GPa and 750 °C, and for the first time its crystal structure was determined using single-crystal X-ray diffraction data. PbTeO crystallizes with four formula units in the monoclinic space group 2/ with unit cell parameters = 5.4142(4), = 4.

Update of the risk assessment of brominated phenols and their derivatives in food.

The European Commission asked EFSA to update its 2012 risk assessment on brominated phenols and their derivatives in food, focusing on five bromophenols and one derivative: 2,4,6-tribromophenol (), 2,4-dibromophenol (), 4-bromophenol (), 2,6-dibromophenol (), tetrabrominated bisphenol S (), tetrabromobisphenol S bismethyl ether (). Based on the overall evidence, the CONTAM Panel considered in vivo genotoxicity of to be unlikely. Effects in liver and kidney were considered as the critical effects of 2,4,6-tribromophenol () in studies in rats.

CD30 influences germinal center B-cell dynamics and the expansion of IgG1-switched B cells.

Initially, identified as a Hodgkin lymphoma marker, CD30 was subsequently detected on a subset of human B cells within and around germinal centers (GCs). While CD30 expression is typically restricted to a few B cells, expansion of CD30-expressing B cells occurs in certain immune disorders and during viral infections. The role of CD30 in B cells remains largely unclear.

Light-Driven, Reversible Spatiotemporal Control of Dynamic Covalent Polymers.

Dynamic covalent polymer networks exhibit a cross-linked structure like conventional thermosets and elastomers, although their topology can be reorganized through externally triggered bond exchange reactions. This characteristic enables a unique combination of repairability, recyclability and dimensional stability, crucial for a sustainable industrial economy. Herein the application of a photoswitchable nitrogen superbase is reported for the spatially resolved and reversible control over dynamic bond exchange within a thiol-ene photopolymer.

KNaCaSiO - the first oligosilicate based on [SiO]-hexamers and its stability compared to cyclosilicates.

Synthesis experiments were conducted in the quaternary system KO-NaO-CaO-SiO, resulting in the formation of a previously unknown compound with the composition KNaCaSiO. Single crystals of sufficient size and quality were recovered from a starting mixture with a KO:NaO:CaO:SiO molar ratio of 1.5:0.

Characterization of the Anti-Viral and Vaccine-Specific CD8 T Cell Composition upon Treatment with the Cancer Vaccine VSV-GP.

Numerous factors influence the magnitude and effector phenotype of vaccine-induced CD8 T cells, thereby potentially impacting treatment efficacy. Here, we investigate the effect of vaccination dose, route of immunization, presence of a target antigen-expressing tumor, and heterologous prime-boost with peptide vaccine partner following vaccination with antigen-armed VSV-GP. Our results indicate that a higher vaccine dose increases antigen-specific CD8 T cell proportions while altering the phenotype.

Host-Guest Interactions of Ruthenium(II) Arene Complexes with Cucurbit[7/8]uril.

Cucurbit[]urils (CB[]s) have been recognized for their chemical and thermal stability, and their ability to bind many neutral and cationic guest molecules makes them excellent hosts in a range of supramolecular applications. In drug delivery, CB[]s can enhance drug solubility, improve chemical and physical drug stability, and allow for triggered and controlled release. This study aimed to investigate the ability of CB[7] and CB[8] as molecular hosts to bind ruthenium(II) arene complexes that are current anticancer lead structures in the area of metallodrugs.

Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal-organic frameworks.

Metal-organic frameworks (MOFs) have gathered significant interest due to their tunable porosity leading to diverse potential applications. In this study, we investigate the incorporation of the fluorosolvatochromic dye 2-butyl-5,6-dimethoxyisoindoline-1,3-dione ([double bond, length as m-dash]Phth) into various MOF structures as a means to assess the polarity of these porous materials. As a purely inorganic compound, zeolite Y was tested for comparison.

Impact of 2-hydroxypropyl-β-cyclodextrin inclusion complex formation on dopamine receptor-ligand interaction - A case study.

The octanol-water distribution coefficient (logP), used as a measure of lipophilicity, plays a major role in the drug design and discovery processes. While average logP values remain unchanged in approved oral drugs since 1983, current medicinal chemistry trends towards increasingly lipophilic compounds that require adapted analytical workflows and drug delivery systems. Solubility enhancers like cyclodextrins (CDs), especially 2-hydroxypropyl-β-CD (2-HP-β-CD), have been studied in vitro and in vivo investigating their ADMET (adsorption, distribution, metabolism, excretion and toxicity)-related properties.

Plasticity and lineage commitment of individual T1 cells are determined by stable T-bet expression quantities.

T helper 1 (T1) cell identity is defined by the expression of the lineage-specifying transcription factor T-bet. Here, we examine the influence of T-bet expression heterogeneity on subset plasticity by leveraging cell sorting of distinct in vivo-differentiated T1 cells based on their quantitative expression of T-bet and interferon-γ. Heterogeneous T-bet expression states were regulated by virus-induced type I interferons and were stably maintained even after secondary viral infection.

Projected environmental and public health benefits of extended-interval dosing: an analysis of pembrolizumab use in a US national health system.

Background: Health care is a major source of greenhouse gas emissions, leading to climate change and public health harms. Changes are needed to improve the environmental sustainability of health-care practices, but such changes should not sacrifice patient outcomes or financial sustainability. Alternative dosing strategies that reduce the frequency with which specialty drugs are administered, without sacrificing patient outcomes, are an attractive possibility for improving environmental sustainability.

Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures.

The previously introduced workflow to achieve an energetically and structurally optimized description of frontier bonds in quantum mechanical/molecular mechanics (QM/MM)-type applications was extended into the regime of computational material sciences at the example of a layered carbon model systems. Optimized QM/MM link bond parameters at HSEsol/6-311G(d,p) and self-consistent density functional tight binding (SCC-DFTB) were derived for graphitic systems, enabling detailed investigation of specific structure motifs occurring in graphene-derived structures quantum-chemical calculations. Exemplary molecular dynamics (MD) simulations in the isochoric-isothermic (NVT) ensemble were carried out to study the intercalation of lithium and the properties of the Stone-Thrower-Wales defect.

The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates.

We have investigated pressure-induced amorphization (PIA) of an alcohol clathrate hydrate (CH) of cubic structure type I (sI) in the presence of NH4F utilizing dilatometry and x-ray powder diffraction. PIA occurs at 0.98 GPa at 77 K, which is at a much lower pressure than for other CHs of the same structure type.

Modelling bulk and surface characteristics of cubic CeO, GdO, and gadolinium-doped ceria using a partial charge framework.

The development and characterization of materials for solid oxide fuel cells (SOFC) is an important step towards sustainable energy technologies. This present study models cubic CeO, GdO, and gadolinium-doped ceria (GDC) using newly constructed interaction potentials based on a partial atom charge framework. The interaction model was validated by comparing the structural properties with experimental reference data, which were found to be in good agreement.

Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure HO.

The characterization of solvation shells of atoms, ions, and molecules in solution is essential to relate solvation properties to chemical phenomena such as complex formation and reactivity. Different definitions of the first-shell coordination sphere from simulation data can lead to potentially conflicting data on the structural properties and associated ligand exchange dynamics. The definition of a solvation shell is typically based on a given threshold distance determined from the respective solute-solvent pair distribution function () (i.

Inappropriate Diagnosis of Pneumonia Among Hospitalized Adults.

Importance: Little is known about incidence of, risk factors for, and harms associated with inappropriate diagnosis of community-acquired pneumonia (CAP).

Objective: To characterize inappropriate diagnosis of CAP in hospitalized patients.

Design, Setting, And Participants: This prospective cohort study, including medical record review and patient telephone calls, took place across 48 Michigan hospitals.

Network switches and their role in circadian clocks.

Circadian rhythms are generated by complex interactions among genes and proteins. Self-sustained ∼24 h oscillations require negative feedback loops and sufficiently strong nonlinearities that are the product of molecular and network switches. Here, we review common mechanisms to obtain switch-like behavior, including cooperativity, antagonistic enzymes, multisite phosphorylation, positive feedback, and sequestration.

Perylenetetracarboxylic Diimide Composite Electrodes as Organic Cathode Materials for Rechargeable Sodium-Ion Batteries: A Joint Experimental and Theoretical Study.

The organic semiconductor 3,4,9,10-perylenetetracarboxylic diimide (PTCDI), a widely used industrial pigment, has been identified as a diffusion-less Na-ion storage material, allowing for exceptionally fast charging/discharging rates. The elimination of diffusion effects in electrochemical measurements enables the assessment of interaction energies from simple cyclic voltammetry experiments through the theoretical work of Laviron and Tokuda. In this work, the two N-substituted perylenes, ,'-dimethyl-3,4,9,10-perylenetetracarboxylic diimide (MePTCDI) and ,'-diphenyl-3,4,9,10-perylenetetracarboxylic diimide (PhPTCDI), as well as the parent molecule 3,4,9,10-perylenetetracarboxylic diimide (HPTCDI) are investigated as thin-film composite electrodes on carbon fibers for sodium-ion batteries.