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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

Introduction: Phytohaemagglutinin (PHA) and alpha-ketoglutaric acid (AKG) in growing rats stimulate a change in the proportion of N excretion via urine and faeces, in favour of faecal excretion. The aim of the study was to investigate the effect of oral supplementation of PHA and AKG on pathways of nitrogen excretion and serum levels of urea in uraemic conditions induced by nephrectomy. Material a

The structure of the N = Z nuclei Zn-60, Ga-62, Ge-64 and Kr-72 has been investigated at GASP. Total Routhian surface (TRS) calculations have been performed for the N = 36, 38 and 40 Kr isotones. In the case of Kr-72 the four quasi-particle g(9/2) alignment is observed to be significantly delayed in rotational frequency with respect to the heavier Kr isotopes. Such a delay contradicts the predicti

In this paper, the inverse scattering problem of amultilayer structure is analysed with the Fisher information matrix and the Cramer-Rao lower bound (CRLB). The CRLB quantifies the ill-posedness of the inverse scattering problem in terms of resolution versus estimation accuracy based on the observation of noisy data. The limit for feasible inversion is identified by an asymptotic eigenvalue analys

Thermoluminescent dosimeters (TLDs) are used for verification of the delivered dose during IMRT treatment of head and neck carcinomas. The TLDs are put into a plastic tube, which is placed in the nasal cavities through the treated volume. In this study, the dose distribution to a phantom having a cylindrical air cavity containing a tube was calculated by Monte Carlo methods and the results were co

Metal-oxide-semiconductor (MOS) capacitors are formed on bulk InAs substrates by atomic-layer deposition (ALD) of HfO2. Prior to film growth, InAs substrates receive a wet-chemical treatment of HCl, buffered HF (BHF), or (NH4)(2)S. Hafnium dioxide films are grown using 75 ALD cycles with substrate temperatures of 100, 200, and 300 degrees C. Substrate temperature is found to have a significant inf

FtsZ, the bacterial tubulin homologue, is the main player in at least two distinct processes of cell division during the development of Streptomyces coelicolor A3(2). It forms cytokinetic rings and is required for the formation of both the widely spaced hyphal cross walls in the substrate mycelium and the specialized septation that converts sporogenic aerial hyphae into spores. The latter developm

Identification of the causes of past climate change requires detailed knowledge of one of the most important natural factors—solar forcing. Prior to the period of direct solar observations, radionuclide abundances in natural archives provide the best-known proxies for changes in solar activity. Here we present two independent reconstructions of changes in solar activity during the last 1000 yr, wh

Dendritic cells present microbial antigens to T cells after uptake of apoptotic vesicles from infected cells. We previously reported that immunizations with apoptotic HIV-1/murine leukemia virus (MuLV) infected cells lead to induction of both cellular and humoral immune responses as well as resistance to mucosal challenge with live HIV-1/MuLV infected cells. Here we extended those studies and inve

A palaeomagnetic study of samples from dykes in the Protogine Zone (PZ) south of Lake Vattern has yielded two characteristic magnetic components, A and B. A comparison with previous data and the Sveconorwegian Loop of the Fennoscandian Apparent Polar Wander Path (APWP) make it possible to estimate the age of the corresponding palaeomagnetic poles. They are situated close to the "Loop", which indic

Detection of genotype-specific human papillomavirus (HPV) capsid antibody in serum suggests past HPV infection. Also, these antibodies appear to correlate with vaccine-induced protection against infection, at least in animal models. However, each laboratory defines a reactive result differently and there is no agreed definition of what level of response indicates sero-reactivity. Standardization o

In this paper we describe how we can do camera resectioning from a box with unknown dimensions, i.e. determine the camera model, assuming that image pixels are square. This assumption is equivalent to assuming that the camera as an aspect ratio of one and zero skew, and holds for most - if not all - digital cameras. Our proposed method works by first deriving 9 linear constraints on the projective

Inflammation caused by the accumulation of oxidized low-density lipoprotein (oxLDL) in the arterial wall is a key factor in the development of atherosclerosis. Accumulating evidence suggests that adaptive immune responses to oxLDL are of major importance in regulating the inflammatory response, and that humoral immunity largely has a protective effect in this process. This concept is supported by

Three fermented, ropy, non-dairy, oat-based products were evaluated for their effect on serum lipids, faecal cholesterol and faecal short chain fatty. acids in germfree and conventional rats. Three different exopolysaccharide (EPS) producing lactic acid bacteria strains were used to ferment the non-dairy oat-base (Adavena(R) G40) (Ceba Foods AB, Lund; Sweden). Two commercial non-dairy products bas

The present study was designed to describe the pattern of long-term formal support received by people with mental disorders, and to investigate the relationship between the medical, psychological and social characteristics of the participants and types of formal support. This study is based on a cohort (n = 192) of people born in 1902 and 1903 in a community in Southern Sweden. The research partic

Background: The usual onset of Crohn's disease (CD) is between 15 and 30 years of age, thus affecting people during their most economically productive period in life. Methods: This study intended to estimate societal costs and health-related quality of life (HRQoL) in Swedish patients in different stages of CD. Cross-sectional data on disease activity (measured with the Harvey-Bradshaw Index [HBI]