We have critically examined and compared various ways to obtain standard harmonic molecular mechanics (MM) force-field parameters for metal sites in proteins, using the 12 most common Zn2+ sites as test cases. We show that the parametrization of metal sites is hard to treat with automatic methods. The choice of method is a compromise between speed and accuracy and therefore depends on the intended

Cetuximab is an epidermal growth factor receptor (EGFR)-targeting drug that has shown effects in head and neck squamous cell carcinoma (HNSCC). The effects are, however, small and have mainly been proven in a subset of patients, and the cost-effectiveness has been questioned. For this reason, we need to know more about the basic mechanisms controlling the effect of EGFR signalling on tumour growth

The present paper reviews the theory of bounded Jacobi matrices whose essential spectrum is a finite gap set, and it explains how the theory can be extended to also cover a large number of infinite gap sets. Two of the central results are generalizations of Denisov–Rakhmanov’s theorem and Szegő’s theorem, including asymptotics of the associated orthogonal polynomials. When the essential spectrum i

Four cloud condensation nuclei (CCN) instruments were used to sample size-selected particles prepared at the Leipzig Aerosol Cloud Interaction Simulator facility. Included were two Wyoming static diffusion CCN instruments, the continuous flow instrument built by Droplet Measurement Technologies, and the continuous flow Leipzig instrument. The aerosols were composed of ammonium sulfate, levoglucosa

Soil functions can be classified as supporting (nutrient cycling) and provisioning (crop production) ecosystem services (ES). These services consist of multiple and dynamic functions and are typically assessed using indicators, e.g. microbial biomass as an indicator of supporting services. Agricultural intensification negatively affects indicators of soil functions and is therefore considered to d

Several isotopologues of the water dimer have been studied in different matrices (Ne, Ar, Kr, and p-H(2)) at very low temperatures. A fine structure, which is more or less matrix independent and very similar for different intramolecular fundamentals of the same isotopologic dimer, is present on the high wavenumber side of the main component. The bound OD (OH) stretches of the donor have temperatur

The climate impacts from bioenergy involve an important time aspect. Using forest residues for energy may result in high initial emissions, but net emissions are reduced over time since, if the residues were left on the ground, they would decompose and release CO2 to the atmosphere. This article investigates the climate impacts from bioenergy with special focus on the time aspects. More specifical

Thirteen subjects made consecutive long-term recordings of binaural intensity and pitch matches in their homes using portable equipment to assess hearing fluctuations. Two groups of subjects were used; one with monaural fluctuating low-frequency hearing loss (FLFHL) without vertigo, and one with monaural Meniere's disease (i.e. FLFHL with vertigo). The subjects measured binaural pitch matches usin

BACKGROUND:: Trends in biologic fertility are elusive. Possible negative trends in male reproductive health are still debated, and their effect on human fertility might be negligible. Time-to-pregnancy (TTP) is a functional measure of couple fecundability. METHODS:: We analyzed data on TTP among 832,000 primiparous women 20 years of age and older in the nationwide Swedish Medical Birth Registry fr

To establish the association between prior knee pain consultations and early diagnosis of knee osteoarthritis (OA) by weighted cumulative exposure (WCE) models.

Histamine in the rat stomach resides in enterochromaffin-like (ECL) cells and mast cells. The ECL cells are peptide-hormone-producing endocrine cells known to release histamine and chromogranin-A-derived peptides (such as pancreastatin) in response to gastrin. Ischemia (induced by clamping of the celiac artery or by gastric submucosal microinfusion of the vasoconstrictor endothelin) mobilizes larg

This paper considers a sensor network where relay nodes cooperate in order to minimize the total energy consumption for the unicast transmission of a message from a single source to a single destination. We assume Destination Energy Accumulation, i.e., the destination can accumulate the energy of multiple copies of the message, each of which is too weak to be reliably decoded by itself, while the

Eighty basal cell carcinomas (BCCs) in 21 patients, 10 lesions of Bowen's disease in three patients, and four lesions of cutaneous T-cell lymphoma in two patients, were treated with photodynamic laser therapy (PDT), using topical application of the haem precursor delta-amino levulinic acid (ALA). The diagnoses were confirmed histologically prior to treatment. Fifty-five of the BCCs were superficia