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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 Mg2+ and Mn2+ structures of calbindin D9k have been determined and they reveal a conformational change compared to the structures of apo and (Ca2+)2-calbindin D9k. These findings are unique, since normally calcium and not magnesium is known to induce conformational changes of EF-hand proteins. It has also been shown that calbindin D9k
Utvecklingen som skett i Sverige de senaste decennierna, där vi har gått från industrisamhälle till kunskapssamhälle, från hierarki till platta organisationer och från maskin till hjärna har medfört ett ökat behov av skydd för arbetsgivare. Större ansvar, närmre relation med kunder samt indirekt kontroll från ledning och styrelse har vidgat arbetstagares utrymme i arbetslivet till att bl a fatta vSweden’s business-market has change a lot during the recent decades, where the society have gone from being industrialbased to knowledgebased, where organizations has gone from hierarchy to “flat” and now we use brains instead of machines. This has led to an increasing need of protection for employers. Greater responsibility, closer customer relationships and indirect control from management has e
Abstract Authors: Helena Håkansson & Maria Bergman Title: Spirituality, fellowship and change of way to perceive reality The twelve-step philosophy is regularly occurring both as a common way of treatment and within self-help groups. Alcoholics Anonymous and Narcotics Anonymous as well as several other self-help groups are only a few examples of several organizations who´s foundations are base
Even though the Community is based upon the principle of an open market economy with free competition, there are certain exemptions to this notion. One of the exemptions is the fulfilment of services of general economic interest, an exemption that elucidates the delicate conflict of interest between Member States' prerogative to provide accessible and affordable public services, and the Commun
(Musicality in acting: musicality as a standard and an educational goal for Western spoken theatre) Abstract This thesis takes its point of departure in the prominent use of the term ’musicality’ as a prestige word in theatre discourse where, obviously, not exactly the same reference and meaning is ascribed to the concept as in contexts of music. There seems to be very little previous research in
The demand for energy in the world is increasing steadily. As the standard of living for people in the developing countries is increasing so is the net energy use per capita. The main contributor to the energy consumption is the use of fossil fuels, which is also the major emission source for carbon dioxide. Carbon dioxide is in turn one of the most significant greenhouse gases and will enhance te
Background: High-grade osteosarcoma is a primary malignant bone tumour mainly affecting children and young adults. The European and American Osteosarcoma Study (EURAMOS)-1 is a collaboration of four study groups aiming to improve outcomes of this rare disease by facilitating randomised controlled trials. Methods: Patients eligible for EURAMOS-1 were aged ≤40 years with M0 or M1 skeletal high-grade
Popular Abstract in Swedish Under 1100-talet utvecklades inom kanonisk rätt principen att makarnas samtycke är tillräckligt för att skapa ett giltigt äktenskap. Varken familj eller andra auktoriteter, inte ens kyrkliga, hade laglig bestämmanderätt över två personers giftermål. Denna lagstiftning stod i konflikt med det sekulära samhällets uppfattning av äktenskapet och även i vissa fall med kyrkanOne of the most important aspects of the marriage legislation in medieval canon law is the doctrine of free choice. According to this doctrine, established by pope Alexander III in the second half of the twelfth century, the validity of a marriage depended solely on the freely given consent of the parties. Neither family nor witnesses, not even the presence of a priest were necessary to form a val
Given the rapidly increasing number of women above 50 it is of pivotal importance to consider health issues related to gonadal hormone deficiency. The possibility of alleviating such symptoms by hormone replacement therapy (HRT) should be recognized by all physicians, not merely by gynaecologists. But which women should be given what therapy, and for how long? Due to the increased risk of endometr
Ethical issues in modern obstetrics commonly relate to a conflict between the rights and possibilities of the fetus versus those of the mother. After delivery, when the fetus by definition is a child, all legal rights are granted to this new individual. Whether any rights should be given or offered to the fetus is dependent on the prevailing situation. General rules are difficult to give due to th
A systematic assessment of radiotherapy for cancer was conducted by The Swedish Council on Technology Assessment in Health Care (SBU) in 2001. The assessment included a review of future developments in radiotherapy and an estimate of the potential benefits of improved radiotherapy in Sweden. The conclusions reached from this review can be summarized as: Successively better knowledge is available o
Laser Doppler velocimetry (LDV) measurement and large eddy simulation (LES) were used to study confined isothermal turbulent swirling flows in a model dump combustor. The aim was to gain deeper understanding of the flow and turbulence structures in dump combustors and to examine the capability of LES for prediction of turbulent swirling flows. A refractive index matching technique is used in the L
From a longitudinal prospective study, 160 women with spontaneous menopause and without steroid medication were followed during the transition from pre- to postmenopause. After 12 years 152 women were still participating in the study. Blood samples were drawn every 6 months until 1 year after the menopause and every 12 months thereafter. Measurements of bone mineral density (BMD) on the forearm we
ABSTRACTAIM: The overall aim of this longitudinal PhD project was to gain increased knowledge about factors associated with fear of falling (FOF) falls and near falls, as well as to contribute to improved clinical fall prediction for peoplewith mild Parkinson’s disease (PD).METHODS: People diagnosed with PD and receiving care at the university hospital outpatient neurology clinic were assessed dur
The content of this thesis consists of two parts. For the first part, size and crystallographic orientational influence on the elastic properties of bcc nanowires and films have been studied through static molecular simulations. In order to explicitly account for surface effects, the concept of surface free energy has been employed. Comparisons between continuum mechanical calculations and results
The movement and distribution of ecologically important herbivores such as elephants are of great significance to conservation biologist seeking to understand the fundamental triggers that influence their mobility and the extent to which these parameters affect how they utilize their immediate and surrounding resources. The recent advancement in animal tracking technology coupled with the availabi
After the General Court’s (GC) decision in case T-472/13 H. Lundbeck A/S and Lundbeck Ltd v Commission it seems the concept of potential competition in the context of so-called ‘pay-for-delay’ agreements, or reverse patent settlements, might have been altered; that the bar in order for an undertaking to qualify as a potential competitor might have been lowered. This thesis aims to examine whether
Datorsimuleringar blir ett allt viktigare verktyg för att förstå, utveckla och effektivisera alla sorters processer och produkter i vårt samhälle. Det är ofta svårt att exakt efterlikna verkligheten, och för att göra simuleringarna möjliga används ofta modeller som förenklar verkligheten.In this master thesis computational fluid dynamic simulations of two plate heat exchanger channels have been performed in Ansys CFX. The full geometry of the channels has not been included, the channels were modeled with a flat geometry instead of a corrugated pattern. To account for the effect of the corrugation on the pressure drop, one-time pressure losses and momentum sources were added in the
