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We have calculated redox potentials of 12 blue copper protein sites comparing 64 computational methods, systematically varying the quantum mechanics (QM) system size, dielectric constants, density functional, and basis sets. All methods were based on structures optimized with combined QM and molecular mechanics (QM/MM) approaches. The redox potentials were evaluated using 10 quality metrics. The b
Nickel phosphide is a valuable material in high-temperature brazing and joining applications, offering excellent thermal stability for temperatures up to 400°C. Nickel phosphide is used as powder form for joining applications and therefore it is imperative to study the formation as well as interaction of Ni2P particles with Brazing with nickel-chromium-based fillers is widely used to join stainles
Peatlands store a substantial amount of carbon in the terrestrial ecosystem. They are both long-term sinks of organic carbon and a major natural source of atmospheric methane. The accumulation of carbon is a result of net primary production surpassing decomposition rates over millennia, whereas methane production is intricately linked to the anaerobic decomposition of carbon mass. Warming-induced
Trimethylolpropane (TMP) is an important industrial chemical used to produce various value-added chemicals and polymers. In this study, both biobased butyraldehyde and formaldehyde were produced by the incomplete oxidation of bio-1-butanol and biomethanol, respectively, and were then used to produce a biobased TMP. High selective incomplete oxidation of primary alcohol to aldehyde is a challenging
This article investigates trapping mechanisms in AlGaN/GaN high electron mobility transistors (HEMTs) at cryogenic temperatures (CTs) down to 4.2 K, using pulsed I–V and drain current transient spectroscopy (DCTS) measurements. The results revealed an overall increase of trapping effects at CT. In particular, a substantial increase in current collapse at low temperatures was observed and predomina
BACKGROUND: Sharp force injuries display varying patterns depending on the manner of death (homicide, suicide, accidental). The purpose of this study was to analyse forensic autopsy data to examine the characteristics of sharp force injuries on the extremities, to differentiate between different manners of death and to examine demographic differences.METHODS: This retrospective cohort study utiliz
Over geologic time, biocalcification – the process by which marine organisms make calcium carbonate (CaCO3) – has reshaped climates, ocean life, and seawater chemistry. In particular, the evolution of coccolithophores, the largest group of nannoplankton and today’s most productive calcifiers, transformed ocean environments and the carbon cycle. Their origins, however, remain enigmatic. This is par
High-grade serous ovarian cancer (HGSOC) is the most prevalent and aggressive subtype of ovarian cancer. The combination of late-stage diagnosis and the tendency to exhibit resistance to existing treatments highlights a critical gap in effective therapeutic options. There is thus a need for novel strategies for targeting HGSOC, particularly in its advanced stages. To address this gap, we developed
Background: In acquired heart disease, brain natriuretic peptide (BNP) and N-Teminal pro-brain natriuretic peptide (NT-proBNP) are increasingly used as diagnostic and prognostic markers. In adult Congenital heart disease, the abnormal anatomy and physiology complicate assessment of cardiac function. We Studied the clinical correlates of measurement of natriuretic peptides (NP) in adults with a rig
Background and aim of the study: The study aim was to analyze the relationship between patient-prosthesis mismatch (PPM) and in-hospital complications and mortality after aortic valve replacement (AVR). Methods: AVR was performed in 1,819 patients between January 1996 and July 2006. Follow up investigations were performed after a mean of 4.3 years (range: 0 days to 10.6 years). Univariate and mult
Four kitchens, each with a different work load, were used to evaluate the microbiological risk of utilizing blasting granules in a new type of warewash machine. The granules, plastic pellets 3.5 - 3.5 mm, are recirculated together with the dishwater in the machine, and when the dishwater is expelled, the granules remain in the machine until the next day. Samples of soiled dishwater and tap water w
Massive MIMO has been shown to greatly improve spectral and transmit-energy efficiency. When implementing a massive MIMO system, one challenge is high hardware complexity. A solution is to reduce the number of radio frequency (RF) transceiver chains by performing antenna selection. However, a full RF switch that connects the antennas and RF chains can be highly complex and incurs significant loss
BACKGROUND: Oxidative stress and related DNA damage in human sperm may be important for fecundity and pregnancy outcome. METHODS: We studied the level of oxidative DNA damage in terms of 7-hydro-8-oxo-2'-deoxyguanosine (8-oxodG) in sperm DNA among 225 first-pregnancy planners. Over the six menstrual cycle follow-up time, after cessation of contraception, 135 pregnancies were conceived. RESULTS: Th
Catalytic metal sites in enzymes frequently have second-sphere carboxylate groups that neutralize the charge of the site and share protons with first-sphere ligands. This gives rise to an ambiguity concerning the position of this proton, which has turned out to be hard to settle with experimental, as well as theoretical, methods. We study three such proton-transfer reactions in two proteins and sh
Six patients with Parkinson's disease were followed for 10 to 72 months after human embryonic mesencephalic tissue from four to seven donors was grafted unilaterally into the putamen (4 patients) or putamen plus caudate (2 patients). After 8 to 12 months, positron emission tomography showed a 68% increase of 6-L-[18F]-fluorodopa uptake in the grafted putamen, no change in the grafted caudate, and
Adeno-associated virus (AAV) can impair the replication of other viruses. Adeno-associated virus seroprevalences have been reported to be lower among women with cervical cancer. In-vitro, AAV can interfere with the production of human papillomavirus virions. Adeno-associated virus-2 DNA has also been detected in cervical cancer tissue, although not consistently. To evaluate the role of AAV infecti
Optimum daily light-use efficiency (LUE) and normalized canopy photosynthesis (GEE*) rate, a proxy for LUE, have been derived from eddy covariance CO2 flux measurements obtained at a range of sites located in the mid to high latitudes. These two variables were analyzed with respect to environmental conditions, plant functional types (PFT) and leaf nitrogen concentration, in an attempt to character
Hormone-sensitive lipase (HSL), a key enzyme in fatty acid mobilization in adipocytes, has been demonstrated also in skeletal muscle. To gain further insight into the role and importance of HSL in skeletal muscle, a transcriptome analysis of soleus muscle of HSL-null mice was performed. A total of 161 transcripts were found to be differentially expressed. Increased mRNA levels of fructose-1,6-bisp
