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This paper presents the coupled cluster/molecular mechanics (CC/MM) and self-consistent field/molecular mechanics (SCF/MM) approaches for wavefunctions, energies and response properties. Two physically different theories are derived, the mean-field and the direct-field interaction approaches, together with expressions for the optimization condition of both variational and non-variational wavefunct
Aims/hypothesis Post-translational modifications, such as isomerisation of native proteins, may create new antigenic epitopes and play a role in the development of the autoimmune response. Protein-L-isoaspartate (D-aspartate) O-methyltransferase (PIMT), encoded by the gene PCMT1, is an enzyme that recognises and repairs isomerised Asn and Asp residues in proteins. The aim of this study was to asse
A method is presented on how to quantify the moisture conditions of nuclear concrete containment walls. The method is based on first quantifying the boundary conditions at the outer and inner surfaces and then describing the moisture fixation and moisture transport within the concrete wall. The temperature and humidity conditions of the outdoor air and of the air close to the wall surfaces are mon
The detection of contamination such as salt in outdoor high-voltage insulator systems and its subsequent removal are vital for a reliable transmission of electric power. Remote detection of salt on a copper metal surface was carried out by using a mobile laser-induced breakdown spectroscopy (LIBS) Lidar system with a laser wavelength of 355 nm. Detection of salt on a polymeric high-voltage insulat
Attempts of Magain et al. to detect the host galaxy of the bright quasi-stellar object (QSO) HE0450-2958 have not been successful. We suggest that the supermassive black hole (SMBH) powering the QSO was ejected from the observed ultraluminous infrared galaxy (ULIRG) at the same redshift and at 1.5 arcsec distance. Ejection could have been caused either by recoil due to gravitational wave emission
The human ribosomal protein S19 gene (RPS19) is mutated in approximately 20% of patients with Diamond-Black fan anemia (DBA), a congenital disease with a specific defect in erythropoiesis. The clinical expression of DBA is highly variable, and subclinical phenotypes may be revealed by elevated erythrocyte deaminase (eADA) activity only. In mice, complete loss of Rps19 results in early embryonic le
Dactylorhiza traunsteineri is an allotetraploid species that belongs to the large Dactylorhiza incarnata/maculata polyploid complex of the Eurasian genus Dactylorhiza (Orchidaceae). Here, eight polymorphic microsatellite loci were isolated using selective hybridization according to the FIASCO protocol (fast isolation by AFLP of sequences containing repeats) with slight modifications. The number of
The purpose of this study was to develop a new completely automated method for the interpretation of ventilation-perfusion (V-P) lung scintigrams for the diagnosis of pulmonary embolism. A new way of extracting features, characteristic for pulmonary embolism is presented. These features are then used as input to a Support Vector Machine, which discriminates between pulmonary embolism or no embolis
A numerical algorithm is presented for the problem of a crack along the interface of an elastic inclusion embedded in an elastic plane subjected to uniform stress at infinity. The algorithm is based on a Fredholm integral equation of the second kind and allows for fast and accurate solutions to geometries of great complexity. In an example crack opening displacement and stress intensity factors ar
Normalisation of measured energy use in buildings is important in order to verify their performance in user phase. Two methods for normalisation have been presented in Sweden, static and dynamic normalisation. The static normalisation considers deviating hot water use, indoor temperature, internal loads and external climate. The dynamic normalisation is based on repeated simulation, meaning that t
The measurement of azimuthal correlations of charged particles is presented for Pb-Pb collisions at sNN=2.76 TeV and p-Pb collisions at sNN=5.02 TeV with the ALICE detector at the CERN Large Hadron Collider. These correlations are measured for the second, third and fourth order flow vector in the pseudorapidity region |η| < 0.8 as a function of centrality and transverse momentum pT using two obser
Phosphorylation is a protein post-translational modification (PTM) that plays an important role in cell signaling, cell differentiation, and metabolism. The hyper phosphorylated forms of certain proteins have been appointed as biomarkers for neurodegenerative diseases, and phosphorylation-related mutations are important for detecting cancer pathways. Due to the low abundance of phosphorylated prot
Do Chinese cities compete for investments with lax environmental law enforcement? The here presented study suggests that this is true for some municipalities but not all of them. Based on data for 126 key environmental protection cities and regional economic hubs between 2010 and 2012 we show that economic decentralization and political centralization both shape spatial patterns of compliance with
This paper describes a numerical analysis of a heat transfer enhancement technique that introduces fractal-shaped design for impingement cooling. Based on the gas turbine combustion chamber cooling, a fractal-shaped nozzle is designed for the constant flow area in a single impingement cooling model. The incompressible Reynolds-averaged Navier-Stokes equations are applied to the system using CFD so
BACKGROUND: Pituitary tumours are common and easily treated by surgery or medical treatment in most cases. However, a small subset of pituitary tumours does not respond to standard medical treatment and presents with multiple local recurrences (aggressive pituitary tumours) and in rare occasion with metastases (pituitary carcinoma). The present European Society of Endocrinology (ESE) guideline aim
