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We recently described a method to compute accurate quantum mechanical free energies [Rod, T. H.; Ryde, U. Phys. Rev. Lett. 2005, 94, `138302]. The method, which we term quantum mechanical thermodynamic cycle perturbation (QTCP), employs a molecular mechanics force field to sample phase space and, subsequently, a thermodynamic cycle to estimate QM/MM free energy changes. Here, we discuss the method
We have examined and compared the effects of mutating Y41 and H155 in the iron superoxide dismutase (SOD) from the archaeon Sulfolobus solfataricus (Ss). These two neighboring residues in the active site are known to have crucial functions in structurally related SODs from different sources. The metal analysis indicates a slightly lower iron content after either Y41F or H155Q replacement, without
Background: CCR5-restricted (R5) human immunodeficiency virus type 1 (HIV-1) variants cause CD4+ T-cell loss in the majority of individuals who progress to AIDS, but mechanisms underlying the pathogenicity of R5 strains are poorly understood. To better understand envelope glycoprotein (Env) determinants contributing to pathogenicity of R5 viruses, we characterized 37 full-length R5 Envs from cross
In the present thesis the development and application of a novel laser diagnostic system for high speed spectroscopic imaging of turbulent combustion phenomena is presented. The system is capable of recording sequences of up to 8 images with a separation between consecutive images as short as microseconds. The system allows a number of established laser diagnostic techniques to be used, extending
Seven different strains of mice (wild, C57BL, DBA, B6CBA, A/sn, NZB and NMRI) were continuously exposed to 150 ppm trichloroethylene (TCE) during 30 days. After exposure all strains showed large increases in liver weight, while changes in kidney and spleen weights were small. Plasma butyrylcholinesterase (BuChE) activity increased in males of all strains and in females of strains A/sn and NZB. The
This thesis presents a study on performance analysis and optimal design of heat exchangers and heat exchanger networks. The study includes an experimental investigation of steam condensation in plate heat exchangers, optimal design of plate heat exchangers and plate-fin heat exchangers, and optimization of heat exchanger networks. In the experimental investigation of steam condensation in plate h
Levels of persistent pollutants, including PCBs, SIGMADDT, and gamma-hexachlorocyclohexane, were examined in a pike population inhabiting a eutrophic lake in southern Scandinavia. For females, levels of persistent pollutants decreased linearly with age, weight, or length. This decline was ascribed to the seasonal elimination of the lipophilic pollutants in roe, which contained up to 10 times highe
The main function of the reactor containment, i.e. to ensure tightness at a major internal accident, depends directly on the prestressing system. To secure that the prestress level is sufficient, the tendon force has been measured during the whole time of operation. The general results from these measurements show that the loss of prestress 30 years after tensioning is between 5 and 10%. This is m
OBJECTIVE: To determine the natural history of adnexal cysts incidentally detected at transvaginal ultrasound examination and judged to be benign in postmenopausal women.METHODS: One hundred and thirty-four postmenopausal women referred for ultrasound examination and found to have an adnexal cyst judged to be benign and not causing any symptoms were followed with transvaginal ultrasound at 3, 6 an
Polymorphisms associated with prostate cancer include those in three genes encoding major secretory products of the prostate: KLK2 (encoding kallikrein-related peptidase 2; hK2), KLK3 (encoding prostate-specific antigen; PSA), and MSMB (encoding beta-microseminoprotein). PSA and hK2, members of the kallikrein family, are elevated in sera of men with prostate cancer. In a comprehensive analysis tha
BACKGROUND: Left ventricular (LV) diastolic dysfunction has been associated with impaired glucometabolic status. However, studies of older subjects are lacking. We examined associations between echocardiographic indices of LV diastolic function and LV mass index (LVMI) and glucometabolic status among middle-aged and elderly subjects free from heart disease, hypothesizing that the associations woul
Om en moder uppsåtligen dödar sitt barn vid födseln eller under vissa förutsättningar efteråt, döms hon för brottet barnadråp. Det innebär att hennes gärning får ett lägre straff än vad som annars blivit fallet vid uppsåtligt dödande. Syftet med denna uppsats är att undersöka bakgrunden till införandet av bestämmelsen om barnadråp och kritiskt analysera om denna särreglering är nödvändig i gällandIf a mother deliberately kills her child at birth or under certain conditions afterwards, she is convicted of the crime infanticide. This means that her deed will be punished with a lower penalty than otherwise in cases of intentional killing. The purpose of this thesis is to investigate the background to pass the crime infanticide in law and critically analyze whether this special regulation is n
Two relatively new concepts in planetary science are planetary migration; wherein the planets migrate through the protoplanetary disk as they form, and pebble accretion; wherein the planetesimals which become terrestrial planets and giant planet cores grow through the accretion of small pebbles. Planetary migration has become a generally accepted concept but there is still much to be learned even
The bachelor course AAHF30 - Architecture in the Contemporary explores various digital processes and fabrication techniques to address critical climate change issues through an individual design in the form of a naturum. The Notus naturum project originated from observing a site characterized by flat terrain and strong winds, prompting an investigation into wind's impact on ecosystems and clim
This study analysed 80 different articles from two Swedish newspapers: the evening paper Expressen and morning paper Dagens Nyheter, evenly divided between articles found with the search words drug addiction (drogmissbruk) and alcohol addiction (alkoholmissbruk). All of them published during 2018. By using a quantitative method to collect and code data and a social constructive and a political med
