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We here suggest and test a new method to obtain stable energies in proteins for charge-neutral reactions by running large quantum mechanical (QM) calculations on structures obtained by combined QM and molecular mechanics (QM/MM) geometry optimisation on several snapshots from molecular dynamics simulations. As a test case, we use a proton transfer between a metal-bound cysteine residue and a secon

Water soluble acrylic acid grafted luminescent silicon quantum dots (Si-QDs) were prepared by a simplified method. The resulting Si-QDs dissolved in water and showed stable strong luminescence with peaks at 436 and 604 nm. X-ray photoelectron spectroscopy (XPS) was employed to examine the surface electronic states after the synthesis. The co-existence of the Si2p and C1s core levels infers that th

While negative effects of human disturbance on animals living above the ground have been widely reported, few studies have considered effects on animals occupying cavities or burrows underground. It is generally assumed that, in the absence of direct visual contact, such species are less vulnerable to disturbance. Seabird colonies can support large populations of burrow- and cavity-nesting species

The blade tip region encounters high thermal loads because of the hot gas leakage flows, and it must therefore be cooled to ensure a long durability and safe operation. A common way to cool a blade tip is to design serpentine passages with 180 deg turns under the blade tip-cap inside the turbine blade. Improved internal convective cooling is therefore required to increase the blade tip lifetime. D

Late Svecofennian granite is frequent in the Bothnian Basin, especially in zones of rapidly changing metamorphic grade but also in areas, where the metamorphic grade is elevated. The granite is essentially undeformed, but weakly foliated or lineated rocks are common; more rarely are rocks strongly foliated. X-ray fluorescence was used for major-element and ICP-MS for trace-element analyses. The ch

At the 7th Annual Congress of the European Association for Haemophilia and Allied Disorders (EAHAD) held in Brussels, Belgium, in February 2014, Pfizer sponsored a satellite symposium entitled: "Pharmacokinetics, phenotype and product choice in haemophilia B: How to strike a balance?" Co-chaired by Cedric Hermans (Cliniques Universitaires Saint Luc, Brussels, Belgium) and Mike Laffan (Imperial Col

Coronary heart disease (CHD) is an archetypical multifactorial disorder that is influenced by genetic susceptibility as well as both modifiable and nonmodifiable risk factors, and their interactions. Advances during recent years in the field of multifactorial genetics, in particular genomewide association studies (GWASs) and their meta-analyses, have provided the statistical power to identify and

Pancreatic ductal adenocarcinoma (PDAC) represents the fourth cause of death in cancer and has a 5-year survival of < 5%. Only about 15% of the patients present with a resectable PDAC with potential to undergo "curative" surgery. After surgery, local and systemic recurrence, is though very common. The median survival of resected patients with adjuvant chemotherapy after surgery is only 20-23 mo. T

There are three families of mononuclear molybdenum enzymes that catalyze oxygen atom transfer (OAT) reactions, named after a typical example from each family, viz., dimethyl sulfoxide reductase (DMSOR), sulfite oxidase (SO), and xanthine oxidase (XO). These families differ in the construction of their active sites, with two molybdopterin groups in the DMSOR family, two oxy groups in the SO family,

OBJECTIVE: The aim of this study was to evaluate the feasibility and effect of a water-based exercise program on lymphedema status and shoulder range of motion among women with breast cancer-related lymphedema. DESIGN: This was a single-blinded, randomized controlled pilot trial. Twenty-nine eligible breast cancer survivors (median, 10 yrs after surgery) with arm lymphedema (median, 21% interlimb