The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.

We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol-Kern-Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC scheme with a simulation input, the full orientational dependence of pair and direct correlation functions is determined. Density functionals for the inhomogeneous problem are constructed via two different methods.

Kohn-Sham inversion for open-shell systems.

Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn-Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry breaking is possible because the KS Hamiltonian operator does not need to exhibit the full symmetry of the physical Hamiltonian operator, but only the symmetry of the spin density, which is generally lower. Symmetry breaking leads to spin contamination and prevents a proper classification of the KS wave function with respect to the symmetries of the physical electron system.

Prognostic Implications of Sex in Patients With Heart Failure With Mildly Reduced Ejection Fraction: Results From a Large-Scaled Registry.

Background: The study investigates the prognostic impact of sex and sex-related differences in patients hospitalized with heart failure with mildly reduced ejection fraction (HFmrEF). More data regarding the characterization of patients and their outcomes in the presence of HFmrEF are needed.

Methods And Results: Consecutive patients hospitalized with HFmrEF (ie, left ventricular ejection fraction 41%-49% and signs or symptoms of HF) were retrospectively included at one institution from 2016 to 2022.

Oligoethylene Phosphoramidate-based Kinase Inhibitor Prodrugs - Solubility, Enzyme Inhibition, and Hydrolysis.

The efficiency of kinase inhibiting cancer therapeutics is often limited by their poor solubility in water. PEGylation is one possible strategy to improve the solubility of the drug, however, means to cleave these after reaching the target is important to make use of the therapeutic effects of the native drug. Moreover, the length of the PEG chains will have an effect on the solubility and binding.

Conditioning a collective avoidance response in rummy-nose tetra.

Escape waves in animal groups, such as bird flocks and fish schools, have attracted a lot of attention, as they provide the opportunity to better understand how information can efficiently propagate in moving groups, and how individuals can coordinate their actions under the threat of predators. There is a lack of appropriate experimental protocols to study escape waves in highly social fish, in which the number of individuals initiating the escape and the identity of the initiators are controlled. Indeed, highly social fish or obligate schoolers have a tendency to not respond well or to freeze when tested in experimental setups designed for single individuals.

An Anionic Mesoionic Carbene (anMIC) and its Transformation to Metallo MIC-Boranes: Synthesis and Properties.

Neutral mesoionic carbenes (MICs) based on a 1,2,3-triazole core have had a strong impact on various branches of chemistry such as homogeneous catalysis, electrocatalysis, and photochemistry/photophysics. We present here the first general synthesis of anionic mesoionic carbenes (anMICs) based on a 1,2,3-triazole core and a borate backbone. The free anMIC is stable in solution under an inert atmosphere at low temperatures, and can be stored for several weeks.

Efficacy of treatment options for complicated urinary tract infections including acute pyelonephritis: a systematic literature review and network meta-analysis.

Compared with uncomplicated urinary tract infections (UTIs), complicated UTIs (cUTIs) including acute pyelonephritis (AP) present with significant morbidity, a higher risk of treatment failure and typically require longer courses of treatment, or alternative antibiotics. The emergence of drug-resistant organisms represents a considerable challenge in the treatment of patients with cUTIs/AP and has limited antibiotic options. Carbapenems are considered the current last line of therapy, however, carbapenem resistance represents a growing problem.

MEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins.

Intrinsically disordered regions are found in most eukaryotic proteins and are enriched with positively and negatively charged residues. While it is often convenient to assume that these residues follow their model-compound p values, recent work has shown that local charge effects (charge regulation) can upshift or downshift side chain p values with major consequences for molecular function. Despite this, charge regulation is rarely considered when investigating disordered regions.

Immunohistochemistry-based molecular subtypes of urothelial carcinoma derive different survival benefit from platinum chemotherapy.

Distinct molecular subtypes of muscle-invasive bladder cancer (MIBC) may show different platinum sensitivities. Currently available data were mostly generated at transcriptome level and have limited comparability to each other. We aimed to determine the platinum sensitivity of molecular subtypes by using the protein expression-based Lund Taxonomy.

Early Dynamics of Portal Pressure Gradient After TIPS Insertion Predict Mortality.

Background: Transjugular intrahepatic portosystemic shunt (TIPS) placement leads to a reduction in portal pressure and an improvement in survival in patients with recurrent and refractory ascites and variceal haemorrhage. Prediction of post-TIPS survival is primarily determined by factors identified before the TIPS procedure, as data collected during or after TIPS implantation are limited. The aim of the study was to evaluate the influence of early hemodynamic changes after TIPS placement on survival, in order to refine post TIPS management.

Mitigating triplet loss in 2D WSe/non-fullerene heterostructures using halogenated acceptors.

Two-dimensional transition metal dichalcogenides (2D TMDCs) can be combined with organic semiconductors to form hybrid van der Waals heterostructures. Specially, non-fullerene acceptors (NFAs) stand out due to their excellent absorption and exciton diffusion properties. Here, we couple monolayer tungsten diselenide (ML-WSe) with two well performing NFAs, ITIC, and IT-4F (fluorinated ITIC) to achieve hybrid architectures.

Reduced Theta Inter-Trial Phase Coherence in Error Processing: A Marker of Neural Dysfunction in Attention Deficit Hyperactivity Disorder.

Cognitive control deficits and increased intra-subject variability have been well established as core characteristics of attention deficit hyperactivity disorder (ADHD), and there is a growing interest in their expression at the neural level. We aimed to study neural variability in ADHD, as reflected in theta inter-trial phase coherence (ITC) during error processing, a process that involves cognitive control. We examined both traditional event-related potential (ERP) measures of error processing (i.

Inflammatory Potential of the Diet and Risk of Crohn's Disease and Ulcerative Colitis.

Background: Association between dietary factors and the risk of developing inflammatory bowel disease (IBD) has been studied extensively. However, identification of deleterious dietary patterns merits further study.

Aim: To investigate the risk of developing Crohn's disease (CD) and ulcerative colitis (UC) according to the inflammatory score of the diet (ISD) in the multinational European Prospective Investigation into Cancer and Nutrition (EPIC) cohort.

Cell type-specific upregulation of NKG2D ligand MICA in response to APTO253.

One of the most important targets for natural killer (NK) cell-mediated therapy is the induction of natural killer group 2D ligand (NKG2D-L) expression. APTO253 is a small molecule that selectively kills acute myeloid leukemia (AML) cells, and it has been reported that APTO253 can induce Krüppel-like factor 4 (KLF4) expression and downregulate c-MYC expression. Recently, we discovered a novel role of APTO253 in modulating the NK cell response by inducing surface expression of NKG2D-Ls, especially MHC class I polypeptide-related sequence A (MICA), in AML cells.

Revision of the Oriental and Australasian diving beetle genus Sharp, 1882 (Coleoptera, Dytiscidae, Dytiscinae).

A comprehensive revision is presented of the Oriental and Australasian diving beetle genus Sharp, 1882 (Coleoptera: Dytiscidae: Dytiscinae: Aciliini) and seven junior subjective synonyms are proposed. Balfour-Browne, 1939, is a junior subjective synonym of Heller, 1934; Vazirani, 1969, of (Crotch, 1872); Blanchard, 1843, of (Aubé, 1838); and Heller, 1934, , Sharp, 1882, , and Satô, 1978, of (Wehncke, 1876). Finally, Anand et al.

Medusa's gaze: Cell traces and fibrils but no collagen in permineralized Jurassic ichthyosaur bone.

Bone is formed by specialized cells whose activity allows bone to grow, change shape, and repair itself. Its composite structure of collagen fibrils and bioapatite nanocrystals gives bone exceptional mechanical strength. Using scanning electron microscopy, we show in fossil ichthyosaurs, 150 to 200 million years old, from the Jurassic of France and the UK, abundant and direct evidence of cellular activity on the fossilized forming, resting, and resorbing surfaces of bone trabeculae, as well as bone fibrils, Sharpey fibers, and cartilage fibers.

Metabolic changes that allow artemisinin-resistant parasites to tolerate oxidative stress.

Artemisinin-based treatments (ACTs) are the first therapy currently used to treat malaria produced by . However, in recent years, increasing evidence shows that some strains of are less susceptible to ACT in the Southeast Asian region. A data reanalysis of several omics approaches currently available about parasites of that have some degree of resistance to ACT was carried out.

Identification of potent schistosomicidal compounds predicted as type II-kinase inhibitors against c-Jun N-terminal kinase SMJNK.

Introduction: Schistosomiasis has for many years relied on a single drug, praziquantel (PZQ) for treatment of the disease. Immense efforts have been invested in the discovery of protein kinase (PK) inhibitors; however, given that the majority of PKs are still not targeted by an inhibitor with a useful level of selectivity, there is a compelling need to expand the chemical space available for synthesizing new, potent, and selective PK inhibitors. Small-molecule inhibitors targeting the ATP pocket of the catalytic domain of PKs have the potential to become drugs devoid of (major) side effects, particularly if they bind selectively.

Detecting two circulating antigens - CCA and CAA - in urine and serum to improve diagnosis of human schistosomiasis.

Background: Schistosomiasis is caused by infection with parasitic worms and affects more than 250 million people globally. The detection of schistosome derived circulating cathodic and anodic antigens (CCA and CAA) has proven highly valuable for detecting active infections, causing both intestinal and urinary schistosomiasis.

Aim: The combined detection of CCA and CAA was explored to improve accuracy in detecting infections.

Schistosomiasis endemicity and its role in sexually transmitted infections - a systematic review and meta-analysis.

Introduction: Schistosomiasis, a tropical parasitic disease, affects 779 million people globally, with 85% of cases in Africa. The interplay between schistosomiasis and other sexually transmitted infections (STIs) can exacerbate health burdens, but most attention has focused on interactions with HIV, neglecting coinfections with other STIs. This systematic review and meta-analysis aims to understand the role infections play in STIs within schistosomiasis-endemic populations.