CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes

Sommer B, Dingersen T, Schneider S, Rubert S, Gamroth C. CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes (Conference Abstract). In: Journal of Cheminformatics. Journal of Cheminformatics. Vol 2(Suppl 1):O21. Springer Science and Business Media LLC; 2010

Discovery of a jet from the single HAe/Be star HD 100546

Young accreting stars drive outflows that collimate into jets, which can be seen hundreds of au from their driving sources. Accretion and outflow activity cease with system age, and it is believed that magneto-centrifugally launched disk winds are critical agents in regulating accretion through the protoplanetary disk. Protostellar jets are well studied in classical T Tauri stars (M⋆ ≲ 2 M⊙), while few nearby (d ≲ 150 pc) intermediate-mass stars (M⋆ = 2−10 M⊙), known as Herbig Ae/Be stars, have detected jets. We report VLT/MUSE observations of the Herbig Ae/Be star HD 100546 and the discovery of a protostellar jet. The jet is similar in appearance to jets driven by low-mass stars and compares well with the jet of HD 163296, the only other known optical jet from a nearby Herbig Ae/Be star. We derive a (one-sided) mass-loss rate in the jet of log Ṁjet ∼ −9.5 (in M⊙ yr−1) and a ratio of outflow to accretion of roughly 3 × 10−3, which is lower than that of CTTS jets. The discovery of the HD 100546 jet is particularly interesting because the protoplanetary disk around HD 100546 shows a large radial gap, spiral structure, and might host a protoplanetary system. A bar-like structure previously seen in Hα with VLT/SPHERE shares the jet position angle, likely represents the base of the jet, and suggests a jet-launching region within about 2 au. We conclude that the evolution of the disk at radii beyond a few au does not affect the ability of the system to launch jets

Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data

Bioisosteres are functional groups or atoms that are structurally different but that can form similar intermolecular interactions. Potential bioisosteres were identified here from analysing the X-ray crystallographic structures for sets of different ligands complexed with a fixed protein. The protein was used to align the ligands with each other, and then pairs of ligands compared to identify substructural features with high volume overlap that occurred in approximately the same region of geometric space. The resulting pairs of substructural features can suggest potential bioisosteric replacements for use in lead-optimisation studies. Experiments with 12 sets of ligand-protein complexes from the Protein Data Bank demonstrate the effectiveness of the procedure

Large scale analytic calculations in quantum field theories

We present a survey on the mathematical structure of zero- and single scale quantities and the associated calculation methods and function spaces in higher order perturbative calculations in relativistic renormalizable quantum field theories.Comment: 25 pages Latex, 1 style fil

Social enterprise policy design: Constructing social enterprise in the UK and Korea

Taking the elusive definition of social enterprise as its starting point, this study seeks to understand the impact of government policies on the development of social enterprises in the national contexts of the UK and South Korea. The social construction of target populations is utilised as a theoretical framework in order to identify which factors influence government policy. A comparison of the two countries over a 14-year period from 1997 to 2010 reveals that, despite very different contexts, governments in both countries have taken an instrumental approach to social enterprise. This tendency is more pronounced in Korea however, where government has limited the input of stakeholders and used an approval system to control access to the social enterprise name. The study concludes by recommending a more value-oriented approach to social enterprise

Self-organizing actin waves that simulate phagocytic cup structures

This report deals with actin waves that are spontaneously generated on the planar, substrate-attached surface of Dictyostelium cells. These waves have the following characteristics. (1) They are circular structures of varying shape, capable of changing the direction of propagation. (2) The waves propagate by treadmilling with a recovery of actin incorporation after photobleaching of less than 10 seconds. (3) The waves are associated with actin-binding proteins in an ordered 3-dimensional organization: with myosin-IB at the front and close to the membrane, the Arp2/3 complex throughout the wave, and coronin at the cytoplasmic face and back of the wave. Coronin is a marker of disassembling actin structures. (4) The waves separate two areas of the cell cortex that differ in actin structure and phosphoinositide composition of the membrane. The waves arise at the border of membrane areas rich in phosphatidylinositol (3,4,5) trisphosphate (PIP3). The inhibition of PIP3 synthesis reversibly inhibits wave formation. (5) The actin wave and PIP3 patterns resemble 2-dimensional projections of phagocytic cups, suggesting that they are involved in the scanning of surfaces for particles to be taken up

Pregnant women become insensitive to cold stress

BACKGROUND: The function of the hypothalamic-pituitary-adrenal (HPA) axis is known to be altered during pregnancy, but it has not been tested with a natural stressor. METHODS: A group of pregnant women (n = 10) were tested towards the end of pregnancy (mean 36.8 ± 2.5 weeks gestation) and about 8 weeks postpartum (mean 7.8 ± 1.5 weeks), together with a matched control group, with a one minute cold hand stressor test. Saliva samples were collected before and 10 and 20 minutes after the test, and stored for later radioimmunoassay of cortisol. RESULTS: The control group showed a highly significant response to the test. The pregnant group showed no response, and the postpartum group a variable but non significant one CONCLUSIONS: This shows that the HPA axis becomes hypofunctional to a natural stressor at the end of pregnancy. It is suggested that one possible evolutionary function for this is to protect the fetus from the stress responses of the mother

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

We present a computational method for the reaction-based de novo design of drug-like molecules. The software DOGS (Design of Genuine Structures) features a ligand-based strategy for automated ‘in silico’ assembly of potentially novel bioactive compounds. The quality of the designed compounds is assessed by a graph kernel method measuring their similarity to known bioactive reference ligands in terms of structural and pharmacophoric features. We implemented a deterministic compound construction procedure that explicitly considers compound synthesizability, based on a compilation of 25'144 readily available synthetic building blocks and 58 established reaction principles. This enables the software to suggest a synthesis route for each designed compound. Two prospective case studies are presented together with details on the algorithm and its implementation. De novo designed ligand candidates for the human histamine H4 receptor and γ-secretase were synthesized as suggested by the software. The computational approach proved to be suitable for scaffold-hopping from known ligands to novel chemotypes, and for generating bioactive molecules with drug-like properties

Tribological evaluation of solid lubricant enriched in modified Jatropha-Based Oil as Minimum Quantity Lubrication (MQL) oil for composite material

The use of lubricant during the machining process plays an important role to reduce friction and wear. Mineral-based oil is the most widely used lubricant that provided high-quality lubrication properties. However, mineral-based oil has poor biodegradability and causes long-term pollution to the environment and harmful to human. Implementation of environmental-friendly lubricant was encouraged to achieve sustainable manufacturing practices. The inherent biodegradability of vegetable-based oil with solid particle offers greater benefit to the environment and lubrication performance. The study aims to evaluate the influence of green solid particle (hexagonal boron nitride, hBN) enriched in the modified jatropha oil (MJO) through tribology testing using four-ball tribotestermachine. hBN particlewas added inMJOat various concentration ratio; 0.05wt% and 0.5wt%. TheMJOsamples were compared with the crude jatropha oil and commercial synthetic ester. The tribology testing was conducted according to ASTM D4712. The value of coefficient of friction, wear scar diameter, worn surface analysis and surface roughness were evaluated. The lowest concentration of hBN particles in MJO (MJO + 0.05 wt% hBN) has reduced the coefficient of friction with smaller wear scar diameter and better surface roughness quality. The worn surface analysis from the ball lubricate byMJO + 0.05 wt% hBN had light and shallow grooves. The study proved that MJO + 0.05 wt% hBN exhibits better lubrication ability and suitable as an alternative for the environmental-friendly lubricant especially for minimum quantity lubrication (MQL) oil