Isonitrile-Proline - A Versatile Handle for the Chemoselective Derivatization of Collagen Peptides.

Functional groups that allow for chemoselective and bioorthogonal derivatization are valuable tools for the labelling of peptides and proteins. The isonitrile is such a group but synthetic methods for its incorporation into peptides by solid-phase peptide synthesis are not known. Here, we introduce (4S)- and (4R)-isonitrileproline (Inp) as building blocks for solid-phase peptide synthesis.

A complex intervention on vaccination uptake among older adults (≥ 60 years) in Germany - a study protocol with a mixed methods design.

Background: The current uptake of many vaccinations recommended for persons aged 60 and older is unsatisfactory in Germany. Lack of confidence in the safety and efficacy of vaccinations, lack of knowledge and insecurities about possible side effects, and numerous pragmatic barriers are just some of the reasons to be mentioned. General practitioners (GPs) play a central role in the vaccination process.

Identification of Isonitrile-Containing Natural Products in Complex Biological Matrices through Ligation with Chlorooximes.

Isonitrile-containing natural products have garnered attention for their manifold bioactivities but are difficult to detect and isolate due to the chemical lability of the isonitrile functional group. Here, we used the isonitrile-chlorooxime ligation (INC) in a reactivity-based screening (RBS) protocol for the detection and isolation of alkaloid and terpene isonitriles in the cyanobacterium Fischerella ambigua and a marine sponge of the order Bubarida, respectively. A trifunctional probe bearing a chlorooxime moiety, a UV active aromatic moiety, and a bromine label facilitated the chemoselective reaction with isonitriles, UV-Vis spectroscopic detection, and mass spectrometric analysis.

Modular Halogenation, α-Hydroxylation, and Acylation by a Remarkably Versatile Polyketide Synthase.

Bacterial multimodular polyketide synthases (PKSs) are large enzymatic assembly lines that synthesize many bioactive natural products of therapeutic relevance. While PKS catalysis is mostly based on fatty acid biosynthetic principles, polyketides can be further diversified by post-PKS enzymes. Here, we characterized a remarkably versatile trans-acyltransferase (trans-AT) PKS from Serratia that builds structurally complex macrolides via more than ten functionally distinct PKS modules.

Genetic diversity in a long-lived mammal is explained by the past's demographic shadow and current connectivity.

Within-species genetic diversity is crucial for the persistence and integrity of populations and ecosystems. Conservation actions require an understanding of factors influencing genetic diversity, especially in the context of global change. Both population size and connectivity are factors greatly influencing genetic diversity; the relative importance of these factors can, however, change through time.

Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations.

This article presents the application of the reactive step molecular dynamics simulation method [M. Biedermann, D. Diddens, and A.

rs@md: Introducing Reactive Steps at the Molecular Dynamics Simulation Level.

A concept is presented to extend molecular dynamics simulations by the so-called reactive steps, during which transitions from reactant to product molecules are performed with physically correct transition probabilities. This goes along with an instant exchange of the employed force field. We provide a detailed mathematical derivation for how the acceptance probability for such reactive steps can be computed from molecular reaction rates and introduce a simulation program that performs such reactive step molecular dynamics simulations.

Characterisation of Elastomers as Food Contact Materials-Part 1: Quantification of Extractable Compounds, Swelling of Elastomers in Food Simulants and Release of Elements.

Elastomers are not a uniform class of materials but comprise a broad spectrum of chemically different polymers. Sealing gaskets, gloves, teats, conveyor belts and tubing are examples of elastomers being used as food contact materials (FCMs). Ten elastomer samples were evaluated with respect to the content of extractable compounds, migration of substances into ethanolic food simulants, swelling in food simulants and release of elements in different food simulants.

Exposure to acrylamide from home-cooked food: fried potatoes (rösti) in Switzerland as an example.

There is a significant lack of data on acrylamide in food which is prepared domestically, as obtaining samples of food cooked in people's homes is more complex than taking samples from shops. Rösti is a fried potato dish, which can be a significant contributor to acrylamide exposure, particularly in the German speaking areas of Switzerland. A set of 71 samples was collected from people who cooked the dish at home.

Optimizing Antibiotic Prescribing for Acute Respiratory Tract Infection in German Primary Care: Study Protocol for Evaluation of the RESIST Program.

Background: The emergence and increased spread of microbial resistance is a major challenge to all health care systems worldwide. In primary care, acute respiratory tract infection (ARTI) is the health condition most strongly related to antibiotic overuse.

Objective: The RESIST program aims at optimizing antibiotic prescribing for ARTI in German primary care.

Epoxidation for the analysis of the mineral oil aromatic hydrocarbons in food. An update.

On-line coupled high performance liquid chromatography-gas chromatography-flame ionization detection (HPLC-GC-FID) used for determining mineral oil aromatic hydrocarbons (MOAH) in foods, particularly in certain oils and fats, may be disturbed by interfering olefins present as natural food components or resulting from raffination of the oils and fats. While some interference can be coped with by disregarding their peaks, others overload GC to the extent of obscuring the MOAH or form humps which need to be distinguished from the hump formed by the MOAH. In the latter cases, it is necessary to remove these interferences prior to HPLC-GC analysis.

Range expansion is associated with increased survival and fecundity in a long-lived bat species.

The speed and dynamics of range expansions shape species distributions and community composition. Despite the critical impact of population growth rates for range expansion, they are neglected in existing empirical studies, which focus on the investigation of selected life-history traits. Here, we present an approach based on non-invasive genetic capture-mark-recapture data for the estimation of adult survival, fecundity and juvenile survival, which determine population growth.

Advantages of comprehensive two-dimensional gas chromatography for comprehensive analysis of potential migrants from food contact materials.

All substances migrating from food contact materials (FCMs), such as packagings, into food must be safe. This presupposes comprehensive analysis of all constituents potentially reaching a concentration in food that may be of toxicological concern. There is no single technique meeting this task and usually several need to be combined.

Activated carbon added to recycled paperboard to prevent migration into food: approach for determining efficacy, and first results.

Catcherboard MB12® from Smurfit Kappa is a recycled paperboard incorporating activated carbon to reduce the release of contaminants into food. An approach is proposed to determine the efficacy of the activated carbon. Sorption into activated carbon increases the concentration ratio paperboard/food (distribution coefficient) and reduces the migration rate, i.

Using Approximate Bayesian Computation to infer sex ratios from acoustic data.

Population sex ratios are of high ecological relevance, but are challenging to determine in species lacking conspicuous external cues indicating their sex. Acoustic sexing is an option if vocalizations differ between sexes, but is precluded by overlapping distributions of the values of male and female vocalizations in many species. A method allowing the inference of sex ratios despite such an overlap will therefore greatly increase the information extractable from acoustic data.

Recycled paperboard with a barrier layer for food contact: set-off during stacking or reeling. Analytical method and preliminary results.

The use of recycled paperboard for packaging dry foods is in the interest of sustainability of resources, but in most applications, the food must be protected against contamination, such as by a functional barrier on the internal surface of the paperboard box. After application, the paperboard is usually stacked or reeled before making boxes. During this period, the food-contact surface of the barrier layer is in contact with the outer side of the paperboard, which may result in set-off and subsequent contamination of food.

Pathways for diffusion in the potential energy landscape of the network glass former SiO.

We study the dynamical behaviour of a computer model for viscous silica, the archetypal strong glass former, and compare its diffusion mechanism with earlier studies of a fragile binary Lennard-Jones liquid. Three different methods of analysis are employed. First, the temperature and time scale dependence of the diffusion constant is analysed.

Update of on-line coupled liquid chromatography - gas chromatography for the analysis of mineral oil hydrocarbons in foods and cosmetics.

On-line coupled high performance liquid chromatography-gas chromatography-flame ionization detection (HPLC-GC-FID) is the most widely used method for the analysis of mineral oil hydrocarbons in food, food contact materials, tissues and cosmetics. With comprehensive two-dimensional gas chromatography (GCxGC), a tool became available for better establishing the elution sequence of the various types of hydrocarbons from the HPLC column used for isolating the mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH). The performance of a heavily used HPLC column with reduced retention for MOAH was investigated to improve the robustness of the method.

Exploring the free energy gain of phase separation via Markov state modeling.

The gain of free energy upon unmixing is determined via application of Markov state modeling (MSM), using an Ising model with a fixed number of up- and down-spins. MSM yields reasonable estimates of the free energies. However, a closer look reveals significant differences that point to residual non-Markovian effects.

Survey on plasticizers currently found in PVC toys on the Swiss market: Banned phthalates are only a minor concern.

Plasticizers in toys are a recurring source of criticism and concern, as consumers feel they may endanger the health of their children. Most of the information available in literature concerns the presence or absence of certain phthalic acid ester plasticizers. Very little information can be found in the public domain with respect to the actually used plasticizers at a given time and place.

Leaching of plasticizers from polyvinylchloride perfusion lines by different lipid emulsions for premature infants under clinical conditions.

Plasticizers migrate from polyvinylchloride (PVC) infusion systems into lipid emulsions. The aim of this study was to investigate the leaching of different plasticizers from PVC perfusion lines by a selection of lipid emulsions under clinical conditions. Seven PVC perfusion lines with an equal length of 150cm and three internal diameters were perfused with three lipid emulsions: Intralipid 20%, ClinOleic 20% and SMOFlipid 20%, mimicking clinical conditions.

Mineral oil saturated hydrocarbons (MOSH) in female Fischer 344 rats; accumulation of wax components; implications for risk assessment.

Female Fischer 344 rats were exposed to three MOSH mixtures: oils largely below and above C (S-C25 and L-C25) and a 1:1 mixture of L-C25 with a wax; doses of 400, 1000 and 4000mg/kg feed were administered during 120days. MOSH were determined by on-line HPLC-GC-FID in liver, spleen, adipose tissue and the carcass. The composition of the hydrocarbons accumulated in the tissues was further analyzed by comprehensive two-dimensional GC (GC×GC).

Accumulation of mineral oil saturated hydrocarbons (MOSH) in female Fischer 344 rats: Comparison with human data and consequences for risk assessment.

Female Fischer 344 rats were orally exposed to a mixture of mineral oil saturated hydrocarbons (MOSH) of broad molecular mass range at doses of 40, 400 and 4000mg/kg feed. Amounts and compositions of the MOSH were analyzed in liver, spleen, adipose tissue and the carcass after exposure during 30, 60, 90 and 120d as well as after 90d exposure followed by 30d depuration. At 40mg/kg in the feed, after 30d of exposure, 10.

Required barrier efficiency of internal bags against the migration from recycled paperboard packaging into food: a benchmark.

The use of recycled paperboard and corrugated board for food packaging is in the interest of the sustainability of resources, but in most applications the food must be protected against contamination from these materials, such as by an internal bag with a functional barrier. Producers of packaging need a specification to find the most suitable and economical barrier for a given application, and the customer needs the confidence that a solution offered to him is adequate. An accurate determination of the barrier efficiency is not possible due to the large number of migrants, most of which have not been evaluated or not even identified.