In this paper, we review our efforts to use quantum mechanical (QM) methods to improve free-energy estimates of the binding of drug candidates to their receptor proteins. First, we have tested the influence of various implicit solvation models on predictions of the ligand-binding affinity. The accuracy of implicit solvation models strongly depend on the parameterisation, but also on the magnitude

The inclusive and dijet production cross-sections have been measured for jets containing b-hadrons (b-jets) in proton-proton collisions at a centre-of-mass energy of root s = 7 TeV, using the ATLAS detector at the LHC. The measurements use data corresponding to an integrated luminosity of 34 pb(-1). The b-jets are identified using either a lifetime-based method, where secondary decay vertices of b

Purpose – In the field of humanitarianism, cluster thinking has been suggested as a solution to the lack of coordinated disaster response. Clusters for diverse functions, including sheltering, logistics and water and sanitation, can be viewed as an effort to achieve functional coordination. The purpose of this paper is to contribute to a greater understanding of the potential of cluster concepts u

This licentiate thesis focuses on clustered parametric models for estimation of line spectra, when the spectral content of a signal source is assumed to exhibit some form of grouping. Different from previous parametric approaches, which generally require explicit knowledge of the model orders, this thesis exploits sparse modeling, where the orders are implicitly chosen. For line spectra, the non-l

Spectra of far-infrared conductivity contain useful information on charge transport at nanoscopic length scales. However. decrypting the mechanisms and parameters of charge transport from the measured spectra is a complex task in nanostructured systems in particular, the conductivity is strongly influenced by charge carrier interaction with surfaces or interfaces between constituents of the compos

It is widely accepted that stable isotope ratios in inert tissues such as feather keratin reflect the dietary isotopic signature at the time of the tissue synthesis. However, some elements such as stable nitrogen isotopes can be affected by individual physiological state and nutritional stress. Using malaria infection experiment protocols, we estimated the possible effect of malaria parasite infec

Measurements of luminosity obtained using the ATLAS detector during early running of the Large Hadron Collider (LHC) at root s = 7 TeV are presented. The luminosity is independently determined using several detectors and multiple algorithms, each having different acceptances, systematic uncertainties and sensitivity to background. The ratios of the luminosities obtained from these methods are moni

We report a measurement of e(+)e(-) pairs from semileptonic heavy-flavor decays in d + Au collisions at root s(NN) = 200 GeV. By exploring the mass and transverse-momentum dependence of the yield, the bottom decay contribution can be isolated from charm, and quantified by comparison to PYTHIA and MC@NLO simulations. The resulting b (b) over bar -production cross section is sigma(dAu)(b (b) over ba

Spawning habitat of pike (Esox lucius) in the Baltic Sea include brackish water bays, brooks and rivers. Elevated salinity concentrations are one of several stressors that might increase the use and importance of freshwater habitats for spawning. In the Baltic Sea, one of the largest brackish seas in the world, freshwater species like pike, perch (Perca fluviatilis), whitefish (Coregonus sp), brea

mass close-in planets, despite the latter being exceedingly common. Two migration channels for hot Jupiters have been proposed: through a protoplanetary gas disk or by tidal circularization of highly eccentric planets. We show that highly eccentric giant planets that will become hot Jupiters clear out any low-mass inner planets in the system, explaining the observed lack of such companions to hot

Chromosomal instability is a hallmark of many cancers and it has a potential to predict clinical outcome of a cancer patient. We hypothesized that genes whose expression status differs between chromosomal stable and unstable breast tumors represent target genes for the identification of genetic variants predicting breast cancer (BC) risk, disease progression, and survival. We used a published list

We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with sim

Insulin stimulates fusion, but not tethering, of GLUT4 vesicles in skeletal muscle of HA-GLUT4-GFP transgenic mice. Am J Physiol Endocrinol Metab 302: E950-E960, 2012. First published January 31, 2012; doi:10.1152/ajpendo.00466.2011.-Insulin regulates glucose uptake into fat and muscle by modulating the subcellular distribution of GLUT4 between the cell surface and intracellular compartments. Howe

I artikeln presenteras ett projekt om forskares behov av stöd, genomfört 2012, inom biblioteksnätverket Lunds universitets bibliotek (LUB). Projektet består av a) en litteraturöversikt med fokus på definitioner av och exempel på forskarstöd samt vilka behov och erfarenheter forskare själva har av forskarstöd, b) en enkätundersökning av befintlig forskarservice från biblioteken inom (LUB), ett deceThis article presents a 2012 project on researchers’ need of support at Lund University Libraries (LUB). The project was three folded with the object to identify areas where the present research support services ought to be developed and strengthened. The project contains a) a literature review focusing on definitions and examples of research support services as well as researchers’ needs and expe

This is a review of a book on Ephrem the Syrian published in Danish and containing one of the biographies of the Syrian saint translated into Danish.

An exact treatment of the van der Waals interaction between two spherical dielectric bodies possessing purely classical degrees of freedom is presented. The spheres are described by multipole expansions of their fluctuating charge distributions, and the correlation between the fluctuations are taken into account using classical electrostatics and statistical mechanics. The presented approach avoid

The European Position Paper on Rhinosinusitis and Nasal Polyps 2012 is the update of similar evidence based position papers published in 2005 and 2007. The document contains chapters on definitions and classification, we now also propose definitions for 'difficult to treat' rhinosinusitis, control of disease and better definitions for rhinosinusitis in children. More emphasis is placed on the diag