A general protocol for theoretical modeling of inner-shell photoelectron spectra of molecular clusters is presented and applied to C1s spectra of oligomers and medium-sized clusters of methanol. The protocol employs molecular dynamics for obtaining cluster geometries and a polarizable force field for computing site-specific chemical shifts in ionization energy and linewidth. Comparisons to spectra

In silico, we identified fusA (2,067 bp) in Clostridium difficile 630. Sequencing of fusA in posttherapy fusidic acid-resistant C. difficile isolates from 12 patients with C. difficile-associated diarrhea (CDAD) identified fusA mutations, one or two nonsynonymous substitutions, or in one case a deletion of one codon associated with resistance. Five of these mutations have previously been described

Monte Carlo calculations of protein binding to affinity ligands tethered to a surface by polymers have been done and analyzed with statistical mechanical perturbation theory. The interaction of the polymers with the surface, the solvent and the protein has been varied. Different solution conditions of the polymers have been investigated, varying from collapsed polymer structures on a surface to st

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BACKGROUND: The pancreas harbors growth factors such as the epidermal growth factor (EGF) family. The physiological and pathophysiological roles of growth factors in normal pancreas remain unsettled. Human pancreatic cancer overexpresses the EGF receptor, and the ligands EGF and transforming growth factor alpha (TGF-alpha). The aim of the present experiments was to study the effect of TGF-alpha in

Potentially pathogenic bacteria, such as Escherichia coli and Vibrio cholerae, become non-culturable during stasis. The analysis of such cells has been hampered by difficulties in studying bacterial population heterogeneity. Using in situ detection of protein oxidation in single E. coli cells, and using a density-gradient centrifugation technique to separate culturable and non-culturable cells, we

The aim of this report has been to find a model suitable for the Swedish industry when assessing fire frequencies in industrial facilities. The report also contains a guide to the selection of initial fires, and the evaluation of the fire scenarios resulting from those fires, when fire risk assessments in industrial facilities is being done. A summary of data concerning the reliability of sprinkle

Porous materials are among the most commonly used materials for noise and vibration reduction in modern transportation vehicles. To design, industrially relevant, weight and cost effective noise and vibration measures, there is a need for general prediction models capable of representing the elasto-acoustic behaviour of such materials. The objective of the present work, is to contribute to the mod

Abstract in German A complete documentation of the castles in SE Denmark

A fracture mechanics model for analysis of crack initiation and propagation in wood is defined and applied. The model has the advantage of being simple, yet it enables reasonably general and accurate analysis commonly associated with more complex models. The present applied calculations are made by means of the finite element method and relate to progressive cleavage fracture along grain. The calc

Bacterial meningitis is a rare presentation for congenital immunodeficiency, but meningococcal invasive diseases and meningitis have been associated with late complement component deficiencies and properdin deficiency. A 5(1)/(2)-y-old boy of non-consanguineous parents was admitted to our hospital with meningococcal septic shock. He had previously been suffering from recurrent respiratory infectio

When coupling a model of the biological reactor to a model of the settler, difficulties appear because of the different representations used for the particulate material. A combined model of the entire activated sludge process needs to include an algorithm for the dynamic propagation of the biological components of the particulate material through the secondary clarifier. In particular, this is of

OBJECTIVE: Neutrophil deposition in tissues (leukosequestration) after shock may produce local tissue injury from proteases and high-energy oxygen species released from sequestered neutrophils. The initial step in the binding of neutrophils to capillary endothelium is the interaction of adhesion molecule (selectin) receptors between neutrophils and endothelial cells. We quantified leukosequestrati