Carbohydrate NMR chemical shift prediction by GeqShift employing E(3) equivariant graph neural networks.

Carbohydrates, vital components of biological systems, are well-known for their structural diversity. Nuclear Magnetic Resonance (NMR) spectroscopy plays a crucial role in understanding their intricate molecular arrangements and is essential in assessing and verifying the molecular structure of organic molecules. An important part of this process is to predict the NMR chemical shift from the molecular structure.

Introduction to Bionanocomposites.

Sabu Thomas, Maya John and Aji Mathew introduce the themed issue on Bionanocomposites.

Rapid in-plate screening of biotransformation products in single zebrafish embryos.

A procedure was developed for rapid screening of xenobiotic biotransformation products (bioTPs) in single zebrafish (ZF; ) embryos. Exposure was carried out from 0-120 hours post fertilization (hpf) to 6 different concentrations of the model compound propranolol (PPL). Following in-plate extraction and non-target instrumental analysis by high resolution mass spectrometry, suspected bioTPs were identified using custom data filtration scripts and matching to structural predictions.

Start Small, not Random: Why does Justifying your Time-Lag Matter?

Repeated measurement designs have been growing in popularity in the fields of Organizational Behavior and Work and Organizational Psychology. This brings up questions regarding the appropriateness of time-lag choices and validity of justification used to make time-lag decisions in the current literature. We start by explaining how time-lag choices are typically made and explain issues associated with these approaches.

Who Gives Birth (First) in Female Same-Sex Couples in Sweden?

Objective: The aim of the study was to analyze factors predicting (a) the transition to parenthood for female same-sex couples in Sweden and (b) which partner is the birth mother for the first and (any) second child.

Background: Longitudinal studies in which couples become parents are rare for same-sex couples in any context, even though these families are increasing. Childbearing in lesbian couples is an interesting case for testing theories linked to family utility maximization and household bargaining, as these couples can often choose who will carry a child.

Innate preference hierarchies coupled with adult experience, rather than larval imprinting or transgenerational acclimation, determine host plant use in .

The evolution of host range drives diversification in phytophagous insects, and understanding the female oviposition choices is pivotal for understanding host specialization. One controversial mechanism for female host choice is Hopkins' host selection principle, where females are predicted to increase their preference for the host species they were feeding upon as larvae. A recent hypothesis posits that such larval imprinting is especially adaptive in combination with anticipatory transgenerational acclimation, so that females both allocate and adapt their offspring to their future host.

The strength of weak embodiment.

While popular within some cognitive science approaches, the embodiment approach has still found resistance, particularly in light of evidence arguing against strong forms of embodiment. Among other things, the embodiment approach breaks away from the Cartesian ontology of the modulatory system. We claim that the advantages of the embodiment approach are: a) it grounds cognition into modal experience, b) it is harmonious with a materialist philosophy of mind (emergent materialism), and c) it is supported by experimental research in various fields.

Crystal structure of the essential biotin-dependent carboxylase AccA3 from .

Unlabelled: Biotin-dependent acetyl-CoA carboxylases catalyze the committed step in type II fatty acid biosynthesis, the main route for production of membrane phospholipids in bacteria, and are considered a key target for antibacterial drug discovery. Here we describe the first structure of AccA3, an essential component of the acetyl-CoA carboxylase system in (MTb). The structure, sequence comparisons, and modeling of ligand-bound states reveal that the ATP cosubstrate-binding site shows distinct differences compared to other bacterial and eukaryotic biotin carboxylases, including all human homologs.

Catalytic Intramolecular Aminofluorination, Oxyfluorination, and Carbofluorination with a Stable and Versatile Hypervalent Fluoroiodine Reagent.

Application of a fluoroiodine analogue of the Togni reagent was studied in fluorocyclization reactions. In the presence of a transition-metal catalyst the applied fluoroiodine reagent can be used for aminofluorination, oxyfluorination, and carbofluorination reactions. The described procedure has a very broad synthetic scope for preparation of functionalized hetero- and isocyclic compounds having a tertiary fluorine substituent.

Radiation-induced changes in levels of selected proteins in peripheral blood serum of breast cancer patients as a potential triage biodosimeter for large-scale radiological emergencies.

The threat of a large scale radiological emergency, where thousands of people may require fast biological dosimetry for the purpose of triage, makes it necessary to search for new, high throughput biological dosimeters. The authors tested an assay based on the quantitative analysis of selected proteins in peripheral blood serum. They were particularly interested in testing proteins that are specific to irradiation of skin, as these can be used in cases of partial body exposure.

Validation of semi-automatic scoring of dicentric chromosomes after simulation of three different irradiation scenarios.

Large scale radiological emergencies require high throughput techniques of biological dosimetry for population triage in order to identify individuals indicated for medical treatment. The dicentric assay is the "gold standard" technique for the performance of biological dosimetry, but it is very time consuming and needs well trained scorers. To increase the throughput of blood samples, semi-automation of dicentric scoring was investigated in the framework of the MULTIBIODOSE EU FP7 project, and dose effect curves were established in six biodosimetry laboratories.