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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
Immunoglobulins (Ig), particularly IgE, are believed to be crucially involved in the pathogenesis of asthma and, equally, in allergic models of the disease. To validate this paradigm we examined homozygous mutant C57BL/6 mice, which are B cell deficient, lacking all Ig. Mice were immunized intraperitoneally with 10 micrograms ovalbumin (OVA) plus alum, followed by daily (day 14-20) 30 min exposure
In response to infection, epithelia mount an innate immune response that includes the production of antimicrobial peptides. However, the pathways that connect infection and inflammation with the induction of antimicrobial peptides in epithelia are not understood. We analyzed the molecular links between infection and the expression of three antimicrobial peptides of the beta-defensin family, human
Electronic factors influencing the photoluminescence properties and rates of excited state intramolecular proton transfer (ESIPT) reaction of o-hydroxy derivatives of 2,5-diphenyl-1,3,4-oxadiazole have been studied. The potential of these molecules as emissive and electron transport materials in designing improved organic light emitting diodes (OLEDs) has been studied by analyzing possible reasons
The effect of intraileally infused short chain fatty acids (SCFA) and saline as control on the exocrine pancreatic secretions during the interdigestive phase was studied using three 8-weeks-old piglets. Pigs were surgically fitted with a pancreatic duct catheter, re-entrant duodenal T-cannula for collection and subsequent return of pancreatic juice, and with an infusion T-cannula at the distal ile
The adsorption of a single and negatively charged polyion with varying flexibility onto a surface carrying both negative and positive charges representing a charged membrane surface has been investigated by using a simple model employing Monte Carlo simulations. The polyion was represented by a sequence of negatively charged hard spheres connected with harmonic bonds. The charged surface groups we
An amino-terminal region of a, chain of type IV collagen noncollagenous domain [alpha(3)(IV)NC1] that induces experimental autoimmune glomerulortephritis (EAG) in rats has been identified. Only recombinant antigens that contain a nine-amino acid (AA) span of alpha(3)(IV)NC1, consistent with a T cell epitope, could induce EAG. It was hypothesized that synthetic peptides of this region should induce
The aim was to examine tissue expression of Ku protein in lower lip salivary gland (LSG) biopsies from cases of primary Sjogren's syndrome (SS) and from normal subjects. Methods: immunohistochemistry was used with antibodies to Ku70/86 and also Ki67, PCNA and p53. In addition, the Klenow method was applied in order to detect evidence of apoptosis. Sections of hyperplastic tonsil served as addition
In osteoarthritis (OA), cartilage and bone fragments have been described within the synovial tissue which are surrounded by synovial cells (i.e. detritus synovitis). These cells appear to attach actively to the cartilage and bone fragments. In rheumatoid arthritis (RA), on the other hand, synovial fibroblasts (SF) have also been shown to be localized at sites of invasion into cartilage and bone an
This study highlights the need to increase our understanding of the interplay between sensor drift and the performance of the automatic control system. The impact from biased sensors on the automatic control systems is rarely considered when different control strategies are assessed in water resource recovery facilities. Still, the harsh measurement environment with negative effects on sensor data
Beliefs about the moral status of children have changed significantly in recent decades in the Western world. At the same time, knowledge about likely consequences for children of individual, parental, and societal choices has grown, as has the array of choices that (prospective) parents may have at their disposal. The intersection between these beliefs, this new knowledge, and these new choices h
The ATLAS experiment at the Large Hadron Collider has a broad physics programme ranging from precision measurements to direct searches for new particles and new interactions, requiring ever larger and ever more accurate datasets of simulated Monte Carlo events. Detector simulation with Geant4 is accurate but requires significant CPU resources. Over the past decade, ATLAS has developed and utilized
Background: Targeted therapeutic mild hypercapnia may attenuate brain injury in comatose adults resuscitated from out-of-hospital cardiac arrest. Objective: To describe the study protocol and statistical analysis plan for the Targeted Therapeutic Mild Hypercapnia after Resuscitated Cardiac Arrest (TAME) trial. Design, setting, participants and interventions: TAME is a phase 3, multicentre, paralle
Evaluating soil strength by geophysical methods using P-waves was undertaken in this study to assess the effects of changed binder ratios on stabilization and compression characteristics. The materials included dredged sediments collected in the seabed of Timrå region, north Sweden. The Portland cement (Basement CEM II/A-V, SS EN 197-1) and ground granulated blast furnace slag (GGBFS) were used as
Advanced instrumentation and versatile setups are needed for understanding light interaction with biological targets. Such instruments include (1) microscopes and 3D scanners for detailed spatial analysis, (2) spectral instruments for deducing molecular composition, (3) polarimeters for assessing structural properties, and (4) goniometers probing the scattering phase function of, e.g., tissue slab
Significant efforts are ongoing to develop refined differentiation protocols to generate midbrain dopamine (DA) neurons from pluripotent stem cells (PSCs) for application in disease modeling, diagnostics, drug screening, and cell-based therapies for Parkinson's Disease (PD). An increased understanding of the timing and molecular mechanisms promoting the generation of distinct subtypes of human mid
Acoustic discrimination of speech sounds is affected by various factors, ranging from more universal acoustic properties of categories to the phoneme systems of the native language and dialect, and even influences from languages learned later in life. A discrimination experiment containing East Central Swedish vowels was carried out with 30 native Swedish listeners in order to explore the variatio
