Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and ab initio methods towards the identification of their microscopic origin.

The two-dimensional material hexagonal boron nitride (hBN) hosts luminescent centres with emission energies of ∼2 eV which exhibit pronounced phonon sidebands. We investigate the microscopic origin of these luminescent centres by combining ab initio calculations with non-perturbative open quantum system theory to study the emission and absorption properties of 26 defect transitions. Comparing the calculated line shapes with experiments we narrow down the microscopic origin to three carbon-based defects: C2CB, C2CN, and VNCB. The theoretical method developed enables us to calculate so-called photoluminescence excitation (PLE) maps, which show excellent agreement with our experiments. The latter resolves higher-order phonon transitions, thereby confirming both the vibronic structure of the optical transition and the phonon-assisted excitation mechanism with a phonon energy ∼170 meV. We believe that the presented experiments and polaron-based method accurately describe luminescent centres in hBN and will help to identify their microscopic origin.

Victims need more than power: Empowerment and moral change independently predict victims' satisfaction and willingness to reconcile.

Punishing offenders for their misdeeds can restore a sense of justice achieved (i.e., justice-related satisfaction) among victims and increase their willingness to reconcile, especially if offenders signal that they understand why punishment has been inflicted on them. In this article, we theoretically disentangle and empirically test two explanations for this effect. One possible interpretation for this effect is that offender feedback empowers the victim and that empowerment is the crucial prerequisite for reconciliation. An alternative interpretation is that offender feedback benefits the victim because it suggests that the punishment had an educational effect and initiated a positive "moral change" in the offender. Six studies-four scenario and two autobiographic recall studies (combined N = 2,134)-suggest that the positive effects of offender feedback on victims' justice-related satisfaction and willingness to reconcile cannot be reduced to empowerment. Empowerment and moral change rather constitute two independent mechanisms explaining when and why punishment facilitates the posttransgression process. We discuss the theoretical and practical implications of these findings (e.g., for restorative justice procedures). (PsycInfo Database Record (c) 2022 APA, all rights reserved).

Serum miRNAs Support the Indication for MRI-Ultrasound Fusion-Guided Biopsy of the Prostate in Patients with Low-PI-RADS Lesions.

Multiparametric MRI (mpMRI) and targeted biopsy of the prostate enhance the tumor detection rate. However, the prediction of clinically significant prostate cancer (PCa) is still limited. Our study tested the additional value of serum levels of selected miRNAs in combination with clinical and mpMRI information for PCa prediction and classification. A total of 289 patients underwent targeted mpMRI-ultrasound fusion-guided prostate biopsy complemented by systematic biopsy. Serum miRNA levels of miRNAs (miR-141, miR-375, miR-21-5p, miR-320b, miR-210-3p, let-7c, and miR-486) were determined by quantitative PCR. Detection of any PCa and of significant PCa were the outcome variables. The patient age, pre-biopsy PSA level, previous biopsy procedure, PI-RADS score, and serum miRNA levels were covariates for regularized binary logistic regression models. The addition of miRNA expression of miR-486 and let-7c to the baseline model, containing only clinical parameters, increased the predictive accuracy. Particularly in patients with PI-RADS ≤3, we determined a sensitivity for detecting significant PCa (Gleason score ≥ 7a corresponding to Grade group ≥2) of 95.2%, and an NPV for absence of significant PCa of 97.1%. This accuracy could be useful to support patient counseling in selected cases.

A sub-4 Kelvin radio frequency linear multipole wire trap.

A linear cryogenic 16-pole wire ion trap has been developed and constructed for cryogenic ion spectroscopy at temperatures below 4 K. The trap is temperature-variable, can be operated with different buffer gases, and offers large optical access perpendicular to the ion beam direction. The housing geometry enables temperature measurement during radio frequency operation. The effective trapping potential of the wire-based radio frequency trap is described and compared to conventional multipole ion trap designs. Furthermore, time-of-flight mass spectra of multiple helium tagged protonated glycine ions that are extracted from the trap are presented, which prove very low ion temperatures and suitable conditions for sensitive spectroscopy.

Stockpiling during the COVID-19 pandemic as a real-life social dilemma: A person-situation perspective.

Prior research using economic games has shown that personality drives cooperation in social dilemmas. In this study, we tested the generalizability of these findings in a real-life social dilemma during the COVID-19 pandemic, namely stockpiling in the presence of low versus high resource scarcity. Honesty-Humility was negatively related to stockpiling intentions and justifiability of stockpiling. Moreover, we found a positive albeit weaker effect of Emotionality on stockpiling intentions. Victim Sensitivity was mostly positively associated with stockpiling intentions. None of the personality traits interacted with resource scarcity to predict stockpiling. Our findings replicate established associations between personality and cooperation in a real-life social dilemma, and suggest that the characteristics of interdependent situations during a pandemic additionally afford the expression of Emotionality.

Experimental and First-Principles Spectroscopy of Cu2SrSnS4 and Cu2BaSnS4 Photoabsorbers.

Cu2BaSnS4 (CBTS) and Cu2SrSnS4 (CSTS) semiconductors have been recently proposed as potential wide band gap photovoltaic absorbers. Although several measurements indicate that they are less affected by band tailing than their parent compound Cu2ZnSnS4, their photovoltaic efficiencies are still low. To identify possible issues, we characterize CBTS and CSTS in parallel by a variety of spectroscopic methods complemented by first-principles calculations. Two main problems are identified in both materials. The first is the existence of deep defect transitions in low-temperature photoluminescence, pointing to a high density of bulk recombination centers. The second is their low electron affinity, which emphasizes the need for an alternative heterojunction partner and electron contact. We also find a tendency for downward band bending at the surface of both materials. In CBTS, this effect is sufficiently large to cause carrier-type inversion, which may enhance carrier separation and mitigate interface recombination. Optical absorption at room temperature is exciton-enhanced in both CBTS and CSTS. Deconvolution of excitonic effects yields band gaps that are about 100 meV higher than previous estimates based on Tauc plots. Although the two investigated materials are remarkably similar in an idealized, defect-free picture, the present work points to CBTS as a more promising absorber than CSTS for tandem photovoltaics.

Detection of Biogenic Amines and Tyramine-Producing Bacteria in Fermented Sausages from Switzerland.

ABSTRACT: Fermented foods can cause human illness because of the unhealthy effect of biogenic amines (BAs) that accumulate by decarboxylation of free amino acids. Salami-type fermented sausages can contain BAs, but which bacteria and environmental factors contribute to BA production is not clear. Sixty-two sausages purchased from Swiss markets were evaluated for decarboxylating bacterial strains and concentrations of the BAs cadaverine, histamine, putrescine, and tyramine. Based on the size and number of employees of the meat processing plants, sausages were separated into two groups: artisanal and industrial. Concentrations of all four BAs were higher in industrial sausages than in artisanal sausages. Tyramine was the major BA detected in 46 of 62 sausages, at a maximum concentration of 785.22 mg/kg. Enterococci and coagulase-negative staphylococci (mainly the meat starter culture Staphylococcus xylosus) were the main tyramine producers. Putrescine was found in 20 of 62 samples, at a maximum concentration of 707.77 mg/kg. Concentrations of these two BAs were significantly correlated (P = 0.0407). Cadaverine and histamine were detected in nine and eight samples, respectively, and both were found in significantly higher concentrations (P = 0.019 and 0.036, respectively) in industrial sausages. Based on the tyramine concentration, five groups of fermented sausages were identified: group 1, very high concentrations (>700 mg/kg); group 2, high concentrations (400 to 700 mg/kg); group 3, moderate concentrations (200 to 400 mg/kg); group 4, low concentrations (<200 mg/kg); group 5, concentrations below the detection limit (0.05 mg/kg). Product samples with tyramine concentrations >200 mg/kg were considered of lower quality because consumption of such samples could be unhealthy for sensitive consumers.

Significance of Medicinal Mushrooms in Integrative Oncology: A Narrative Review.

Medicinal mushrooms are widely used in East Asia for the treatment of various diseases, especially in complementary cancer care. While there is a growing interest in medicinal mushrooms in Western countries and an increasing number of pre-clinical studies indicate distinct anti-cancer and regenerative properties, little is known about their potential relevance for clinical practice. This review aims to provide an overview of the clinical evidence, significance and potential role of medicinal mushrooms in complementary cancer care. Scientific databases for (randomized) controlled clinical trials evaluating whole spectrum formulations of medicinal mushrooms (mushroom powder and mushroom extracts) in cancer patients during and/or after conventional oncological treatment were searched. Eight studies met our inclusion criteria (eight randomized controlled trials, one controlled clinical trial). The medicinal mushrooms investigated were Agaricus sylvaticus (two trials), Agaricus blazei murill (two trials), Antrodia cinnamomea (one trial), Coriolus versicolor (one trial) and Ganoderma lucidum (three trials); all were compared to placebo and administered orally. A variety of cancer entities, outcomes and treatment durations were observed. Study results suggested beneficial effects of medicinal mushrooms, particularly quality of life and reduction of adverse effects of conventional therapies. Also, positive effects on antitumor activity and immunomodulation were reported, e.g., an increased activity of natural killer cells. In addition, results might suggest a longer survival of cancer patients receiving mushroom preparations, although in most studies this was not significant when compared to placebo. Adverse events of treatment with medicinal mushrooms were poorly reported; gastrointestinal reactions and a decrease in platelet cell count occurred in some cases. The methodological quality of most studies was generally unsatisfying and most results were insufficiently reported in several respects. Medicinal mushrooms may have a therapeutic potential for cancer patients during and after conventional oncological care with regards to quality of life, reduction of adverse effects of conventional care and possibly other surrogate parameters like immune function. There is an urgent need to investigate the safety and possible interactions of medicinal mushrooms. High-quality clinical research is warranted in order to clarify the potential of medicinal mushrooms in cancer therapy.

Olefinic reagents tested for peptide derivatization with switchable properties: Stable upon collision induced dissociation and cleavable by in-source Paternò-Büchi reactions.

This contribution is part of our ongoing efforts to develop innovative cross-linking (XL) reagents and protocols for facilitated peptide mixture analysis and efficient assignment of cross-linked peptide products. In this report, we combine in-source Paternò-Büchi (PB) photo-chemistry with a tandem mass spectrometry approach to selectively address the fragmentation of a tailor-made cross-linking reagent. The PB photochemistry, so far exclusively used for the identification of unsaturation sites in lipids and in lipidomics, is now introduced to the field of chemical cross-linking. Based on trans-3-hexenedioic acid, an olefinic homo bifunctional amine reactive XL reagent was designed and synthesized for this proof-of-principle study. Condensation products of the olefinic reagent with a set of exemplary peptides are used to test the feasibility of the concept. Benzophenone is photochemically reacted in the nano-electrospray ion source and forms oxetane PB reaction products. Subsequent CID-MS triggered retro-PB reaction of the respective isobaric oxetane molecular ions and delivers reliably and predictably two sets of characteristic fragment ions of the cross-linker. Based on these signature ion sets, a straightforward identification of covalently interconnected peptides in complex digests is proposed. Furthermore, CID-MSn experiments of the retro-PB reaction products deliver peptide backbone characteristic fragment ions. Additionally, the olefinic XL reagents exhibit a pronounced robustness upon CID-activation, without previous UV-excitation. These experiments document that a complete backbone fragmentation is possible, while the linker-moiety remains intact. This feature renders the new olefinic linkers switchable between a stable, noncleavable cross-linking mode and an in-source PB cleavable mode.

UHF RFID Prototyping Platform for ISO 29167 Decryption Based on an SDR.

Ultra high frequency radio frequency identification (UHF RFID) is becoming a key technology in the Internet of Things. It allows the implementation of batteryless and wireless nodes, including sensors and actuators. Due to its possible transmission range of >10 m and potential to carry critical information, security is a highly important topic. For this reason, the International Organization for Standardization has published several crypto suites for UHF RFID within the ISO-29167 standard in 2014. Recently, research has focused on implementing those encryption features on the transponder side. However, currently no crypto enabled UHF RFID readers are available. In order to cope with the rapid development in this field, 'open' and flexible readers based on software defined radios are needed. They make it possible to quickly adapt the protocol and to test new functionalities such as encryption. This paper deals with the first implementation of the ISO 29167-19 standardized RAMON decryption on a software defined radio. The programming of this hardware is done in LabVIEW which allows for controlling the built-in transceiver modules. However, first measurements show that the decryption takes 51 s. This is because LabVIEW is not suitable for handling very large numbers like they are utilized in cryptography. Because such a long processing time is not feasible in experiments nor in a real-life scenarios, this method is not suitable for a prototyping platform. Thus, a different approach is chosen to optimize the decryption processing time. LabVIEW still provides the framework for handling the protocol and controlling the transceivers, but the decryption is performed in a Java application. In that way, the entire decryption process takes only about 2.2 ms, which is 23,318 times faster than the implementation in LabVIEW. Thus, this new approach meets the necessary timing requirements and is suitable for realistic application scenarios. The shown method allows development and testing of new functionalities in UHF RFID systems but may also be employed in any application that require long processing times in LabVIEW. Furthermore, the implementation of decryption features is the first necessary step towards a fully compliant, crypto enabled interrogator for UHF RFID, featuring a high adaptability.

The N-Terminal Segment of the Voltage-Dependent Anion Channel: A Possible Membrane-Bound Intermediate in Pore Unbinding.

The voltage-dependent anion channel (VDAC) resides in the outer mitochondrial membrane and can adopt a closed or open configuration, most likely depending on whether the N-terminal segment (NTS) occupies the pore or protrudes into the cytoplasm. In this study, we calculate the free energy of releasing the NTS from the pore using molecular dynamics simulation. This is complicated by the flexible nature of the NTS, in particular its disordered structure in aqueous solution compared to the pore lumen. We carried out potential of mean force calculations using enhanced sampling or conformational restraints to address the conformational sampling problem. For the binding to the VDAC pore, two systems were considered, featuring either the native VDAC system or a modified system where the NTS is detached from the pore, that is, noncovalently bound in the pore lumen. The calculated free energies required to translocate the NTS from the pore into the solvent moiety are 83.8 or 74.3 kJ mol-1, respectively. The dissociation pathway in VDAC presents two in-pore minima, separated by a low free energy barrier and a membrane-bound intermediate state. Since we observe small changes in pore shape along the NTS dissociation pathway, we suggest that rigidification of the VDAC pore might impair NTS dissociation. The stability of the membrane-bound state of the VDAC NTS is confirmed by independent molecular dynamics simulations showing spontaneous membrane binding of a NTS-derived peptide as well as nuclear magnetic resonance experiments where chemical shift perturbations of the NTS-derived peptide evidence binding to phospholipid nanodiscs.

Vibrational Predissociation Spectroscopy of Cold Protonated Tryptophan with Different Messenger Tags.

Vibrational spectra of protonated tryptophan were recorded by predissociation of H2 messenger tags using cryogenic ion traps. We explore the issue of messenger induced spectral changes by solvating TrpH+(H2) n with n = 1-5 to obtain single photon vibrational spectra of TrpH+ and of its partly deuterated isotopomer in the spectral region of 800-4400 cm-1. Depending on the number of messenger molecules, the spectra of several conformational isomers associated with multiple H2 binding locations along with two natural conformations of TrpH+ were found using the two photon MS3IR2 conformational hole burning method. Most probable messenger positions were established by comparison with predictions from DFT calculations on various candidate structures. Mechanical anharmonicity effects associated with the charged amino group were modeled by Born-Oppenheimer ab initio molecular dynamics. The spectra of TrpH+(H2O) m=1,2, recorded by infrared multiphoton dissociation (IRMPD), reveal broad features in the NH stretching region of the NH3+ group, indicating strong hydrogen bonding in acceptor-donor configuration with the benzene ring for the first water molecule, while the second water appears to attach to a less strongly perturbing site, yielding unique transitions associated with the free OH stretching fundamentals. We discuss the structural deformations induced by the water molecules and compare our results to recent experiments on similar hydrated cationic systems.

Peptide GAM immunoadsorption therapy in primary membranous nephropathy (PRISM): Phase II trial investigating the safety and feasibility of peptide GAM immunoadsorption in anti-PLA2 R positive primary membranous nephropathy.

INTRODUCTION: Membranous nephropathy (MN) is among the most common causes of nephrotic syndrome in adults worldwide. Most patients have primary MN (PMN), an autoimmune condition associated with the IgG anti-PLA2 R autoantibody. For patients with severe disease, standard of care continues to be a 6-month regime of rotating high dose steroids and immunosuppression that comes with a significant side-effect profile. Immunoadsorption is a relatively safe procedure for the extracorporeal removal of specific immunoglobulins without the need for medications. DESIGN: This is a Phase II multi-centre, single arm prospective clinical trial carried out across Northwest region of the United Kingdom to assess the safety and clinical effectiveness of immunoadsorption therapy in PMN. 12 adult patients with biopsy proven MN, nephrotic range proteinuria and serum anti-PLA2 R antibody titers of more than 170 µ/mL will undergo 5 consecutive daily sessions of immunoadsorption. Primary outcome is the reduction of serum anti-PLA2 R antibodies at day 14. Secondary outcomes are the safety and tolerability of immunoadsorption therapy in patients with primary MN at all-time points, reduction of serum anti-PLA2 R levels, proteinuria and improvement in renal function. Quality of life and Cost-effectiveness of treatment will be assessed from a UK National Health Service perspective. DISCUSSION: With proven efficacy in removing IgG antibodies and its use as a relatively safe treatment option in a multitude of conditions, immunoadsorption has the potential to offer patients with primary MN a more directed therapy free from the short and long-term side-effects generally seen in this condition.

Convenient Preparation of 18F-Labeled Peptide Probes for Potential Claudin-4 PET Imaging.

Since pancreatic cancer is often diagnosed in a late state of cancer development, diagnostic opportunities allowing early disease detection are highly sought after. As such, cancer expression of claudin proteins is markedly dysregulated, making it an attractive target for molecular imaging like positron emission tomography (PET). Claudins are a family of transmembrane proteins that have a pivotal role as members of the tight junctions. In particular, claudin-3 and claudin-4 are frequently overexpressed in pancreatic cancer. 18F-Labeled claudin selective peptides would provide access to a novel kind of imaging tools for pancreatic cancer. In this work we describe the synthesis of the first 18F-labeled probes potentially suitable for PET imaging of claudin-4 expression. These probes were prepared using oxime ligation of 5-[18F]fluoro-5-deoxyribose (5-[18F]FDR) to claudin selective peptides. As a proof-of-principle, one of them, 5-[18F]FDR-Clone 27, was isolated in >98% radiochemical purity and in 15% radiochemical yield (EOB) within 98 min, and with a molar activity of 4.0 GBq/µmol (for 30 MBq of tracer). Moreover, we present first biological data for the prepared 5-FDR-conjugates. These tracers could pave the way for an early diagnosis of pancreatic tumor, and thus improve the outcome of anticancer therapy.

Lipoprotein apheresis downregulates IL-1α, IL-6 and TNF-α mRNA expression in severe dyslipidaemia.

BACKGROUND AND AIMS: Dyslipidaemias are associated with cardiovascular mortality and morbidity, driven by unstable atherosclerotic plaques with inflammatory infiltrates. Levels of messenger RNA (mRNA) for pro-inflammatory cytokines have been positively correlated with atherosclerotic disease progression. Therapeutic lipoprotein apheresis (LA) reduces plasma lipid levels and reduces inflammation. We evaluated the effects of LA on expression of mRNA coding for key pro-inflammatory cytokines in patients with dyslipidaemia, homo-/hetero-zygous familial hypercholesterolaemia (HoFH, HeFH) or hyperlipoprotein(a)aemia [hyperLp(a)] and associated coronary artery disease (CAD). APPROACH: Ten patients (five males and five females, mean age 47 ± 9.2 years) were enrolled, all with HyperLp(a) or confirmed genetic diagnoses of dyslipidaemia, HoFH, or HeFH; all had associated CAD. mRNA determinations were via reverse transcriptase polymer chain reaction (RT-qPCR). RESULTS: LA was associated with downregulation of mRNA expression for IL-1α, IL-6 and TNF-α, starting after the first LA session. The observed reduction was progressively enhanced during the interval between the first and second LA sessions to achieve a maximum decrease by the end of the second session (IL-1α: -49%, p < 0.001; IL-6: -35%, p < 0.001; TNF-α: -56%, p < 0.001). CONCLUSIONS: LA suppresses the expression of IL-1α, IL-6 and TNF-α mRNA in patients with dyslipidaemias. This may contribute to the arterial anti-inflammatory effect of LA.