We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis set

The genes encoding human manganese superoxide dismutase (MnSOD) and Vitreoscilla hemoglobin (VHb) were fused inframe to generate a bifunctional enzyme that possessed MnSOD and peroxidase-like activities. At neutral pH, the coupling of the SOD and peroxidase reactions revealed that the bifunctional enzyme exhibited a 2.5 times shorter transient period and a 1.67 times higher reaction rate at steady

OBJECTIVE: To explore the 'hidden acidosis' phenomenon, in which there is a washout of acid metabolites from peripheral tissues in both vaginal and abdominal deliveries, by investigating temporal umbilical cord blood acid-base and lactate changes after delayed blood sampling. DESIGN: Prospective comparative study. SETTING: University hospital. SAMPLE: Umbilical cord blood from 124 newborns. METHOD

Nodal involvement is the most important prognostic factor in colon cancer. Although theoretically appealing, it is not known if wider mesenteric excision improves the oncological result. The aim of this retrospective study was to investigate whether wider mesenteric excision yields a superior oncological result.

In a recent article Bai (2013a) proposes a new factor analytical method (FAM) for the estimation of fixed-effects dynamic panel data models, which has the unique and very useful property that it is asymptotically bias free. In this paper we provide Monte Carlo evidence of the good small-sample performance of FAM, that complement Bai's theoretical study.

The phylogenetic relationships between the five dioecious species in Silene section Melandrium (Caryophyllaceae) and their putative hermaphrodite relatives are investigated based on an extensive geographic and taxonomic sample, using DNA sequence data from the chloroplast genome and the nuclear ribosomal ITS region. The hermaphrodite S. noctiflora (the type species of section Elisanthe) is distant

The Tibetan Plateau has a significant role with regard to atmospheric circulation and the monsoon in particular. Changes between a closed plant cover and open bare soil are one of the striking effects of land use degradation observed with unsustainable range management or climate change, but experiments investigating changes of surface properties and processes together with atmospheric feedbacks a

Thymic stromal lymphopoietin (TSLP), an immunomodulating potentially disease-inducing cytokine, is overproduced in TLR3-stimulated bronchial epithelial cells from asthmatic donors whereas production of antiviral IFNβ is deficient. It is of therapeutic interest that capsazepine inhibits epithelial TSLP and relaxes human small airways with similar potencies. However, it is not known if other capsaze

Disordered eating and its associations with psychological difficulties and body satisfaction were prospectively studied in a community sample of 13-15 year old adolescent girls (N = 428). General psychological difficulties (including hyperactivity-inattention) and lower levels of body satisfaction at T1 were found to predict disordered eating at follow-up one year later (T2). Furthermore, reciproc

The firefighter problem models the situation where an infection, a computer virus, an idea or fire etc. is spreading through a network and the goal is to save as many as possible nodes of the network through targeted vaccinations. The number of nodes that can be vaccinated at a single time-step is typically one, or more generally O(1). In a nonstandard model, the so called spreading model, the vac

Although carbonate-carbon (C), an integral part of biochar-C, contributes to the liming properties of that material, it also interferes with the estimation of the stable organic C fraction in biochars. In this study, four methods were compared in order to quantify the carbonate-C in biochars: two direct (a titrimetric procedure and thermogravimetric analysis, TGA), and two indirect (acid treatment

A new technique has overcome decades of failure to allow, for the first time, electrophysiological access to the brains of jumping spiders, a group of animals renowned for generating highly complex, seemingly vertebrate-like behavior from their tiny arthropod brains.

We investigated insulin action (insulin sensitivity index, ISI) and insulin secretion (oral disposition indices, DIo) and studied metabolic, demographic and lifestyle-related risk factors for type 2 diabetes and insulin action, in the largest non-European immigrant group to Sweden, immigrants from Iraq and native Swedes.

Recent publications have shown that the combination of α-calcium sulfate hemihydrate, the densest form of hydrates and hydroxyapatite (HA) particles gives good clinical outcome in various applications. It has large potential as bone substitute since the material transforms to bone throughout the entire volume and not only by creeping substitution, from the surface toward the inside. Release of imp

Background and purpose. The variability in target delineation for similar cases between centres treating paediatric and adolescent patients, and the apparent differences in interpretation of radiotherapy guidelines in the treatment protocols encouraged us to perform a dummy-run study as a part of our quality assurance work. The aim was to identify and quantify differences in the segmentation of ta

Aerococci have often been misidentified as streptococci in microbiology laboratories, leading to an underestimation of these bacteria as causes of human infections. An increased awareness of aerococci and the introduction of matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS), has lead to an increased isolation of Aerococcus urinae and Aerococcus sanguinicol

To investigate, within the first 2 years of diagnosis with rheumatoid arthritis (RA), associations between disease-related measures and cardiovascular disease (CVD) and mortality in patients with RA onset before and after 65 years of age.

Limited blood supply and the avascular nature of articular cartilage restricts its self repair capacity, frequently leading to osteoarthritis. This work focuses on scaffolds for tissue repair from natural polymers, for example gelatin, chitosan, and agarose in the form of composite. A novel way of fabrication, known as cryogelation, is presented, in which matrices are synthesized at sub-zero tempe