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In this paper, we present theory and implementation of the first method which combines coupled cluster and molecular mechanics (CC/MM) theory. By introducing the interactions between the solute (QM) and the solvent (MM) molecules into a coupled cluster Lagrangian, we calculate interaction and solvation energies of condensed phase molecules. Also, we derive a hierarchy in the coupling between the t
We present measurements of isothermal DNA-hexadecyltrimethylammonium (DNACTA) complex and pure DNA hydration at 25 degreesC using a sorption microcalorimeter. This calorimeter provides simultaneous measurement of (i) water activity (sorption isotherms) and (ii) the partial molar enthalpy of water as a function of water uptake. For pure DNA, hydration is exothermic over the studied concentration ra
Neisseria meningitidis (meningococcus) is an important cause of meningitis and sepsis. Currently, there is no effective vaccine against serogroup B meningococcal infection. Host defense against neisseriae requires the complement system (C) as indicated by the fact that individuals deficient in properdin or late C components (C6-9) have an increased susceptibility to recurrent neisserial infections
Deficiency of complement components within the classical pathway is associated with increased risk for immune complex disease. However, C2-deficient individuals often have a mild disease and about 50% are healthy. To study the importance of the different components for immune complex clearance, bovine serum albumin (BSA)/anti-BSA complexes were opsonized in human serum and the binding to erythrocy
AIMS: The present study sought to determine predictors for success and outcomes of patients who underwent cardiac implantable electronic devices (CIED) extraction indicated for systemic or local CIED related infection in particular where complete lead removal could not be achieved.METHODS AND RESULTS: ESC-EORP ELECTRa (European Lead Extraction ConTRolled Registry) is a European prospective lead ex
BACKGROUND: Modern modular implants allow surgeons to mix different combinations of components within the same brand. From 1999 to 2012, the NexGen®-CR Option femoral component, together with a NexGen® Option Stemmed tibial plate (stemmed baseplate), which uses a short central stem, was the most-frequently used NexGen® combination in the Swedish Knee Arthroplasty Register. However, from 1999 to 20
In this paper I discuss the challenge of visualising ongoing and repeated state violence and impunity in Thailand. Human rights activists commonly assume that photographs hold political power. This assumption can be doubted. Even if there are material traces of the violence, they cannot guarantee visibility, and, as Ariella Azoulay points out, photography of violence risks depoliticizing by equati
Background: There is an increasing interest in shorter, proximally loading, uncemented femoral stems. The aim of this study was to evaluate a new short stem type, its design based on a well-proven precursor, but with several new design features to facilitate easier insertion and possible preservation of proximal bone stock. It is available with or without a collar. Methods: The study includes 50 p
By focusing only on the composition of representative bodies, the traditional ‘politics of presence’ approach has inadvertently diminished the value of participation for representation. It overlooks that there exist ‘elite voters’ who reinforce discrimination against abstainers at the policy level and create obstacles for improving the lives of the marginalized. We offer a remedy to persisting pat
beans is a tool for distributed data analysis. It provides web and command line interface for data analysis and plotting for huge datasets. beans is written in a general form and can be used in any field of research to analyze the data. The main purpose of beans is to provide to the community a versatile tool to store, analyze and then visualize any amount of scientific data (e.g. numerical simula
In this work, we review recent advances in the field of physical virology, presenting both experimental and theoretical studies on the physical properties of viruses. We focus on the double-stranded DNA (dsDNA) bacteriophages as model systems for all of the dsDNA viruses both prokaryotic and eukaryotic. Recent studies demonstrate that the DNA packaged into many dsDNA viral capsids is highly pressu
Although Δ9-tetrahydrocannabinol (THC) produces analgesia, its effects on nociceptive primary afferents are unknown. These neurons participate not only in pain signaling but also in the local response to tissue injury. Here, we show that THC and cannabinol induce a CB1/CB 2 cannabinoid receptor-independent release of calcitonin gene-related peptide from capsaicin-sensitive perivascular sensory ner
We study how star formation is regulated in low-mass field dwarf galaxies (105≤M⋆≤106M⊙), using cosmological high-resolution (3pc) hydrodynamical simulations. Cosmic reionization quenches star formation in all our simulated dwarfs, but three galaxies with final dynamical masses of 3×109M⊙ are subsequently able to replenish their interstellar medium by slowly accreting gas. Two of these galaxie
In this work we report the impact of using mid-infrared laser-induced thermal grating spectroscopy (IRLITGS) for temperature measurements in flames by probing hot water lines. The measurements have been performed in the product zone of laminar atmospheric CH 4 /H 2 /air flat flames with equivalence ratio ranging between 0.6 and 1.05. LITGS is a technique based on thermalization through collisions
