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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
BACKGROUND: The purpose of this study was to analyze the impact of stent-graft design and operator skills on outcomes after endovascular abdominal aortic aneurysm repair. STUDY DESIGN: One hundred sixty-four patients (mean age 71 years) underwent stent-graft repair. Patients were treated with four different types of stent-graft: first-generation (n = 58) and second-generation (n = 17) Ivancev-Malm
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
A rapid and sensitive liquid chromatographic-tandem mass spectrometric (LC-MS/MS) method was developed and validated for the qualitative and quantitative assay of cyproheptadine (CP) in pharmaceutical samples. Diphenylpyraline hydrochloride (DPP) was used as an internal standard (IS). Two multiple reaction-monitoring (MRM) transitions for each analyte were observed: 288.1/96.1 and 288.1/191.2 for
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
The need for deep decarbonisation in the energy intensive basic materials industry is increasingly recognised. In light of the vast future potential for renewable electricity the implications of electrifying the production of basic materials in the European Union is explored in a what-if thought-experiment. Production of steel, cement, glass, lime, petrochemicals, chlorine and ammonia required 125
We present the PalCom Object Notation, a textual data representation format for communication between internet of things which support binary and textual data. The format does not require parsing of user data (or the “payload”) and is thus efficient to use also for large binary values such as digital images, audio and video as well as for short textual values. These can be mixed in the same messag
The electric and magnetic polarizabilities of the proton are now well known, owing to Compton scattering measurements on hydrogen targets; however, the neutron polarizabilities are still relatively uncertain, compared to the proton values. To address this problem, a multiinstitutional collaboration has conducted a program of elastic Compton scattering experiments on deuterium at the MAX IV Laborat
Complex formation between Pd(H2O)(4)(2+) and maleic acid (H(2)A) has been studied at 25 degrees C and 2.00 M ionic strength in acidic aqueous solution. Reaction takes place with 1:1 stoichiometry. The kinetics has been followed by use of stopped-flow spectrophotometry under pseudo-first-order conditions with maleic acid in excess. In the concentration ranges 0.01 less than or equal to [H(2)A](tot)
Conditional knockout mice are commonly used to study the function of specific genes in hematopoiesis. Different promoters that drive Cre expression have been utilized, with the interferon-inducible Mx1-Cre still being the most commonly used “deleter strain” in experimental hematology. However, different pitfalls associated with this system could lead to misinterpretation in functional studies. We
This article presents and argues for a collaborative model for disaster risk management in the Southern African Development Community (SADC). The research employed a qualitative study through a literature review and empirical research through focus group interviews to realize its objectives. As a key theory of multinational collaboration, neoliberal institutionalism—a subset of the international r
