Showing papers by "Matija Tomšič published in 2007"

Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data

Abstract: The primary liquid alcohols from ethanol to 1-hexanol were studied utilizing the configurational-bias Monte Carlo (MC) simulations of the modeled alcohols (transferable potential for phase equilibria−united atom model) and the small-angle X-ray scattering (SAXS) method. A novel approach for calculating the scattering intensities from the theoretically obtained MC data by utilizing the Debye equation and their further validation with experimental results was introduced. This procedure is important, since the common problem of how to initially separate the intra- and intermolecular contributions to the scattering when comparing the calculated and experimental data was successfully avoided. Nevertheless, the intra- and intermolecular contributions to the scattering were able to be investigated directly from the MC results. The most pretentious task of the procedure was the suppression of the MC box background scattering, which was solved by utilizing the averaging of the scattering intensities over the diffe...

Calculating Small-Angle X-Ray Scattering Intensities from Monte Carlo Results: Exploring Different Approaches on the Example of Primary Alcohols †

Abstract: Two different approaches for the calculation of small-angle X-ray scattering (SAXS) intensities were compared and discussed on an example of Monte Carlo (MC) simulation results for primary liquid alcohols from ethanol to 1-hexanol. Recently we reported a thorough structural study on the structure of pure primary liquid alcohols from ethanol to 1hexanol (J. Phys. Chem. B 2007, 111, 1738–1751) where also a novel approach to SAXS intensity calculations based on the well known Debye equation was introduced. The most pretentious task of this “brute force” procedure was to eliminate the background scattering of the Monte Carlo box. The method enables a direct comparison of MC data to the experimental results without prior separation of form and structure factor and offers to perform a theoretical analog to a well-known contrast matching experiment in small-angle neutron scattering. In this contribution we compare the performance of this procedure and the procedure based on the reciprocal lattice approach described by Frenkel et al. (J. Chem. Phys. 1986, 84, 4625–4630).

Subcutaneous infection with Pseudallescheria boydii in an immunocompromised patient

Abstract: With the broad employment of immunosuppressive therapy, the incidence of Pseudallescheria boydii infections is rising. We report a first case of the localized subcutaneous P. boydii infection in a patient with microscopic polyangiitis. Favorable outcome related to the treatment with voriconazole adds to the growing body of evidence supporting the use of this particular agent in P. boydii infections.

Could tumour necrosis factor blockers inhibit the progression of future structural damage in ankylosing spondylitis

Abstract: We read with great interest the editorial article by Schett et al ,1 where the authors discuss the role of tumour necrosis factor (TNF) α blockers in reducing new bone formation in ankylosing spondylitis (AS). They described the pathophysiological process, where TNF-α is a key proinflammatory cytokine, but is also a potent inhibitor of bone formation. Therefore, it is unlikely that TNF-α blockers are effective in reducing syndesmophyte growth and bridging. In other words, would TNF-α blockers inhibit the progression of structural damage even though they are proven to be very efficient in diminishing the clinical parameters of AS activity, acute-phase reactants and also active …