We tested different approaches to including the effect of binding-site water molecules for ligand-binding affinities within the MM/GBSA approach (molecular mechanics combined with generalised Born and surface-area solvation). As a test case, we studied the binding of nine phenol analogues to ferritin. The effect of water molecules mediating the interaction between the receptor and the ligand can b

This paper explores the ways in which postdoctoral life scientists engage in supervision work in academic institutions in Austria. Reward systems and career conditions in academic institutions in most European and other OECD countries have changed significantly during the last two decades. While an increasing focus is put on evaluating research performances, little reward is attached to excellent

Treatment of chronic myeloid leukemia (CML) with tyrosine kinase inhibitors has advanced to a stage where many patients achieve very low or undetectable levels of disease. Remarkably, some of these patients remain in sustained remission when treatment is withdrawn, suggesting that they may be at least operationally cured of their disease. Accurate definition of deep molecular responses (MRs) is th

Arabidopsis thaliana has two isoforms of alpha-glycan phosphorylase (EC 2.4.1.1), one residing in the plastid and the other in the cytosol. The cytosolic phosphorylase, PHS2, acts on soluble heteroglycans that constitute a part of the carbohydrate pool in a plant. This study aimed to define a physiological role for PHS2. Under standard growth conditions phs2 knock-out mutants do not show any clear

There is a broad consensus on the coupling of deteriorating gait and vestibular asymmetry, which has proved predictive of falls in the elderly. To date, research on this coupling remains inconclusive and has not focused specifically on fallers. In the present study, differences in gait variability were examined in a population of elderly females with fall-related wrist fractures, divided into samp

alpha-Helical coiled coil structures, which are noncovalently associated heptad repeat peptide sequences, are ubiquitous in nature. Similar amphipathic repeat sequences have also been found in helix-containing proteins and have played a central role in de novo design of proteins. In addition, they are promising tools for the construction of nanomaterials. Small-angle X-ray scattering (SAXS) has em

Maternal diet during pregnancy has been proposed to increase the risk of autoimmune diseases.

The jet fragmentation function is measured with direct photon-hadron correlations in p + p and Au + Au collisions at root S-NN = 200 GeV. The P-T of the photon is an excellent approximation to the initial P-T of the jet and the ratio Z(T) = P-T(h)/P-T(gamma) is used as a proxy for the jet fragmentation function. A statistical subtraction is used to extract the direct photon-hadron yields in Au + A

The binding of short disordered peptide stretches to globular protein domains is important for a wide range of cellular processes, including signal transduction, protein transport, and immune response. The often promiscuous nature of these interactions and the conformational flexibility of the peptide chain, sometimes even when bound, make the binding specificity of this type of protein interactio

We show that for a fixed operator-valued analytic function $g$ the boundedness of the bilinear (Hankel-type) form $(f,h)\to\int_\D\trace{g'^*fh'}(1-|z|^2)^\alpha \, \ud A$, defined on appropriate cartesian products of dual weighted Dirichlet spaces of Schatten class-valued functions, is equivalent to corresponding Carleson embedding estimates.

Elastic properties of CaMnO3 are of primary importance in the science and technology of CaMnO3-based perovskites. From X-ray diffraction experiments performed at pressures up to 100 kbar using a diamond-anvil cell to hydrostatically compress our sample, a bulk modulus, K (0), of 1734(96) kbar was obtained after fitting parameters to the third-order Birch-Murnaghan equation of state. Mean field, se

Nitrogen (N) cycle dynamics and N deposition play an important role in determining the terrestrial biosphere's carbon (C) balance. We assess global and biome-specific N deposition effects on C sequestration rates with the dynamic global vegetation model LPJ-GUESS. Modeled CN interactions are evaluated by comparing predictions of the C and CN version of the model with direct observations of C fluxe

Interviews with board members and surveys of residents in a Swedish housing cooperative revealed that their choice to partly reject new energy-efficient outdoor lighting for their outdoor environment (retrofit with light emitting diods) was motivated by multiple goal frames. The board weighed the normative goal of perceived safety and the subordinate hedonic goal of the perceived quality of the li

We study the 'rank 1 case' of the inhomogeneous random graph model. In the subcritical case we derive an exact formula for the asymptotic size of the largest connected component scaled to log n. This result complements the corresponding known result in the supercritical case. We provide some examples of applications of the derived formula.

We have investigated epitaxial growth of InAs layers on 2 '' Si (111) substrates by Metalorganic Vapor Phase Epitaxy. Structural and morphological characterization results confirm high quality of the obtained thin layers. Then, we have utilized the InAs layers as substrates for InAs nanowire growth and Au nanoparticles were lithographically defined at various positions on the surface. Statistical

With the recent progress in nanotechnology, nanofluids are emerging as a new class of heat transfer fluids formed by adding nanometer-sized structures (e.g., particles, fibers, tubes) in conventional base fluids (e.g., water, ethylene glycol, engine oil). Due to attractive van der Waals forces, nanoparticles tend to agglomerate to form aggregates in nanofluids to form the so-called aggregate-laden

Aim To understand the role and significance of the reindeer, Rangifer tarandus (Linnaeus, 1758), as a specific indicator in terms of late Quaternary biogeography and to determine the effects of global climate change on its range and local extinction dynamics at the end of the Ice Age. Location Late Pleistocene/early Holocene range of reindeer over all of central and western Europe, including south

When others show sexy tails or sing elaborate songs, many animals use the language of chemistry to attract potential mates. A study provides insights into the evolutionary conundrum of how new chemical signals can evolve in an established communication system.