Relation between Electrostatic Charge Density and Spin Hamiltonian Models of Ligand Field in Lanthanide Complexes.

Understanding the ligand field interactions in lanthanide-containing magnetic molecular complexes is of paramount importance for understanding their magnetic properties, and simple models for rationalizing their effects are much desired. In this work, the equivalence between electrostatic models, which derive their results from calculating the electrostatic interaction energy of the charge density of the 4f electrons in an electrostatic potential representing the ligands, and the common quantum mechanical effective spin Hamiltonian in the space of the ground multiplet is formulated in detail. This enables the construction of an electrostatic potential for any given ligand field Hamiltonian and discusses the effects of the ligand field interactions in terms of an interaction of a generalized 4f charge density with the electrostatic potential.

Integrated Analysis of Cell-Free DNA and Novel Protein Biomarkers for Stratification and Therapy Monitoring in Stage IV Pancreatic Cancer: A Preliminary Study.

Given the poor prognosis of metastatic pancreatic adenocarcinoma (mPDAC), closer disease monitoring through liquid biopsy, most frequently based on serial measurements of cell-free mutated ( cfDNA), has become a highly active research focus, aimed at improving patients' long-term outcomes. However, most of the available data show only a limited predictive and prognostic value of single-parameter-based methods. We hypothesized that a combined longitudinal analysis of cfDNA and novel protein biomarkers could improve risk stratification and molecular monitoring of patients with mPDAC.

BenchAMRking: a Galaxy-based platform for illustrating the major issues associated with current antimicrobial resistance (AMR) gene prediction workflows.

Background: The Joint Programming Initiative on Antimicrobial Resistance (JPIAMR) networks 'Seq4AMR' and 'B2B2B AMR Dx' were established to promote collaboration between microbial whole genome sequencing (WGS) and antimicrobial resistance (AMR) stakeholders. A key topic discussed was the frequent variability in results obtained between different microbial WGS-related AMR gene prediction workflows. Further, comparative benchmarking studies are difficult to perform due to differences in AMR gene prediction accuracy and a lack of agreement in the naming of AMR genes (semantic conformity) for the results obtained.

Detect influential points of feature rankings.

Background: Feature rankings are crucial in bioinformatics but can be distorted by influential points (IPs), which are often overlooked. This study aims to investigate the impact of IPs on feature rankings and propose IPs detection method METHOD: We use a leave-one-out approach to assess each case's influence on feature rankings by comparing rank changes after its removal. The rank changes are measured by a novel rank comparison method that involves using adaptive top-prioritized weights that are adjustable to the distribution of rank changes.

Integration of basal and apical embryo lineage regulators controls F-actin cable integrity and zygote asymmetry in .

In many plants, the asymmetric division of the zygote sets up the apical-basal body axis. In the cress , the zygote coexpresses regulators of the apical and basal embryo lineages, the transcription factors WOX2 and WRKY2/WOX8, respectively. WRKY2/WOX8 activity promotes nuclear migration, cellular polarity, and mitotic asymmetry of the zygote, which are hallmarks of axis formation in many plant species.

Interplay of acidic residues in the proton channel of E. coli cytochrome bd-I oxidase to promote oxygen reduction and NO release.

The reduction of oxygen to water is crucial to life under aerobic conditions. Cytochrome bd oxidases perform this reaction with a very high oxygen affinity. Members of this protein family are solely found in prokaryotes and some archaea playing an important role in bacterial virulence and antibiotic resistance.

Nucleophilic Functionalization of Activated P4 in [CpFe(CO)2-(η1‑P4)][Al(ORF)4] with Alcohols R-OH.

The bonding situation in [Fp-P4][Al(ORF)4] (1) (Fp = (CO)2CpFe, RF = C(CF3)3) gives rise to an Umpolung of the P4 fragment, which should make it accessible for nucleophiles. To investigate this projected reactivity, the complex was combined with a series of hydroxy-nucleophiles - that all do not react with free P4 - leading to a variety of P1 building blocks. With excess of R-OH (R = Me, Et, Ph), the thermodynamically more stable complex salts [Fp-P(H)x(OR)3-x)][Al(ORF)4] (x = 2,1,0) (2b‑2d) are formed and show that the phosphonium type pathway is accessible.

Investigations on the Performance of a 5 mm CdTe Timepix3 Detector for Compton Imaging Applications.

Nuclear power plant decommissioning requires the rapid and accurate classification of radioactive waste in narrow spaces and under time constraints. Photon-counting detector technology offers an effective solution for the quick classification and detection of radioactive hotspots in a decommissioning environment. This paper characterizes a 5 mm CdTe Timepix3 detector and evaluates its feasibility as a single-layer Compton camera.

Adaptive Laboratory Evolution of Flavin Functionality Identifies Dihydrolipoyl Dehydrogenase as One of the Critical Points for the Activity of 7,8-Didemethyl-Riboflavin as a Surrogate for Riboflavin in .

Riboflavin analogs lacking one methyl group (7α or 8α) can still serve as a surrogate for riboflavin in riboflavin-deficient microorganisms or animals. The absence of both methyl groups at once completely abolishes this substitution capability. To elucidate the molecular mechanisms behind this phenomenon, we performed an adaptive laboratory evolution experiment (in triplicate) on an strain auxotrophic for riboflavin.

Tracking Multidrug Resistance in Gram-Negative Bacteria in Alexandria, Egypt (2020-2023): An Integrated Analysis of Patient Data and Diagnostic Tools.

Background: The rise in carbapenem-resistant (CRE) in Egypt, particularly in hospital settings, poses a significant public health challenge. This study aims to develop a combined epidemiological surveillance tool utilizing the Microreact online platform (version 269) and molecular microarray technology to track and analyze carbapenem-resistant strains in Egypt. The objective is to integrate molecular diagnostics and real-time data visualization to better understand the spread and evolution of multidrug-resistant (MDR) bacteria.

Optimized biochemical method for human Polyphosphate quantification.

Polyphosphate (polyP), a biopolymer composed of phosphates, impacts a wide range of biological functions and pathological conditions in all organisms. However, polyP's intricate physiology and structure in human cells have remained elusive, largely due to the lack of a reliable quantification method including its extraction. In this study, we assess critical points in the whole process: extraction, purification, and quantification polyP from human cell lines.

Reactive Brownian Dynamics of Chemically Fueled Droplets: Roles of Attraction and Deactivation Modes.

The self-assembly of biological membraneless organelles can be mimicked by active droplets resulting from chemically fueled microphase separation. However, how the nonequilibrium, transient structure of these active droplets can be controlled through the physicochemical input parameters is not yet well understood. In our work, a chemically fueled two-state chemical reaction and subsequent droplet growth and decay are modeled with a reactive Brownian dynamics simulation in two spatial dimensions.

Influence of nonequilibrium vibrational dynamics on spin selectivity in chiral molecular junctions.

We explore the role of molecular vibrations in the chirality-induced spin selectivity (CISS) effect in the context of charge transport through a molecular nanojunction. We employ a mixed quantum-classical approach that combines Ehrenfest dynamics for molecular vibrations with the hierarchical equations of motion method for the electronic degrees of freedom. This approach treats the molecular vibrations in a nonequilibrium manner, which is crucial for the dynamics of molecular nanojunctions.

X-ray absorption spectroscopy of FeH to aid its identification in astrochemical environments.

We present the first absorption spectrum of the unperturbed diatomic molecular ion FeH in any wavelength range. The cryogenic X-ray absorption spectrum at the L and L edge is consistent with an iron 3d occupation of 6.24e.

Associative learning of non-nestmate cues improves enemy recognition in ants.

Recognition protects biological systems at all scales, from cells to societies. Social insects recognize their nestmates by colony-specific olfactory labels that individuals store as neural templates in their memory. Throughout an ant's life, learning continuously shapes the nestmate recognition template to keep up with the constant changes in colony labels.

Cyclin O controls entry into the cell-cycle variant required for multiciliated cell differentiation.

Multiciliated cells (MCCs) ensure fluid circulation in various organs. Their differentiation is marked by the amplification of cilia-nucleating centrioles, driven by a genuine cell-cycle variant, which is characterized by wave-like expression of canonical and non-canonical cyclins such as Cyclin O (CCNO). Patients with CCNO mutations exhibit a subtype of primary ciliary dyskinesia called reduced generation of motile cilia (RGMC).

Elementary flow mapping across life cycle inventory data systems: A case study for data interoperability under the Global Life Cycle Assessment Data Access (GLAD) initiative.

Purpose: Limited availability of life cycle assessment (LCA) data poses a significant challenge to its mainstream adoption, rendering it a central issue within the LCA community. The Global LCA Data Access (GLAD) network aims to increase the accessibility and interoperability of LCA data and offers benefits for different use cases. GLAD is an intergovernmental collaboration involving different stakeholders organized into working groups.

A tripartite transcriptional module regulates protoderm specification during embryogenesis in Arabidopsis.

Protoderm formation is a crucial step in early embryo patterning in plants, separating the precursors of the epidermis and the inner tissues. Although key regulators such as ARABIDOPSIS THALIANA MERISTEM LAYER1 (ATML1) and PROTODERMAL FACTOR2 (PDF2) have been identified in the model plant Arabidopsis thaliana, the genetic pathways controlling protoderm specification remain largely unexplored. Here, we combined genetic, cytological, and molecular approaches to investigate the regulatory mechanisms of protoderm specification in Arabidopsis thaliana.

Novel thermosensitive small multilamellar lipid nanoparticles with promising release characteristics made by dual centrifugation.

Thermosensitive liposomes (TSLs) have great potential for the selective delivery of cytostatic drugs to the tumor site with greatly reduced side effects. Here we report the discovery and characterization of new thermosensitive small multilamellar lipid nanoparticles (tSMLPs) with unusually high temperature selectivity. Furthermore, the temperature-dependent release of the fluorescent marker calcein from tSMLPs is enhanced by human serum albumin.

Vaporized hydrogen peroxide uptake by tubing used for aseptic Fill-Finish manufacturing of biopharmaceutical drug products.

Aseptic filling of biopharmaceutical products requires a grade A cleanroom environment, preferably ensured by isolators in grade C surroundings. Isolators are decontaminated before the start of filling processes using vaporized hydrogen peroxide (VHP) and filling starts at pre-defined residual VHP levels (e.g.

ESIPT fluorescence turn-on sensors for detection of short chain inorganic polyphosphate in water.

We introduce two water-soluble excited state intramolecular proton transfer (ESIPT) based fluorescent turn-on probes responding to inorganic polyphosphates. These ESIPT probes enable specific detection of short-chain inorganic polyphosphates over a range of different condensed phosphates. The probes are weakly emissive in their off-state due to the blocking of ESIPT by Cu coordination.

R-DeeP/TripepSVM identifies the RNA-binding OB-fold-like protein PatR as regulator of heterocyst patterning.

RNA-binding proteins (RBPs) are central components of gene regulatory networks. The differentiation of heterocysts in filamentous cyanobacteria is an example of cell differentiation in prokaryotes. Although multiple non-coding transcripts are involved in this process, no RBPs have been implicated thus far.

Post-spin Stretch Improves Mechanical Properties, Reduces Necking, and Reverts Effects of Aging in Biomimetic Artificial Spider Silk Fibers.

Recent biotechnological advancements in protein production and development of biomimetic spinning procedures make artificial spider silk a promising alternative to petroleum-based fibers. To enhance the competitiveness of artificial silk in terms of mechanical properties, refining the spinning techniques is imperative. One potential strategy involves the integration of post-spin stretching, known to improve fiber strength and stiffness while potentially offering additional advantages.

Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis.

The radical character of molecules exhibiting singlet fission is related to the energy level matching relationships that facilitate this process. Using a linear H model molecule, we employ quantum chemical topology descriptors based on full configuration interaction calculations to rationalize singlet fission. In this context, the influence of the closed-shell to diradical and diradical to tetraradical character on the singlet fission energy matching conditions is analyzed.