Beta-hairpins with native-like and non-native hydrogen bonding patterns could form during the refolding of staphylococcal nuclease

Refolding of staphylococcal nuclease has been studied recently by hydrogen-deuterium exchange and NMR spectroscopy. These studies infer that beta-hairpin formed by strand 2 and strand 3 connected by reverse turn forms early during the refolding of nuclease. Typically, hydrogen-deuterium exchange NMR techniques are usually carried out on a time scale of milliseconds whereas beta-hairpins are known to fold on a much shorter time scale. It follows that in the experiments, the hydrogen-deuterium exchange protection patterns could be arising from a significant population of fully formed hairpins. In order to demonstrate it is the fully formed hairpins which gives rise to the hydrogen-deuterium exchange protection patterns, we have considered molecular dynamics simulation of the peptide (21)DTVKLMYKGQPMTFR(35) from staphylococcal nuclease corresponding to the beta-hairpin region, using GROMOS96 force field under NVT conditions. Starting from unfolded conformational states, the peptide folds into hairpin conformations with native-like and non-native hydrogen bonding patterns. Subsequent to folding, equilibrium conditions prevail. The computed protection factors and atom depth values, at equilibrium, of the various amide protons agree qualitatively with experimental observations. A collection of molecules following the trajectories observed in the simulations can account for experimental observations. These simulations provide a molecular picture of the formed hairpins and their conformational features during the refolding experiments on nuclease, monitored by hydrogen-deuterium exchange.     

Effect of impurities (graphite) on the high-temperature creep properties of NiAl

Previous high-temperature compression creep studies of NiAl have shown peculiar behaviour in the temperature range 700 to 900° C, which was perhaps due to precipitation of impurities in the matrix. To isolate the impurity effect, high-purity NiAl samples with 0.15 at% and 0.20 at% carbon (graphite) additions have been creep tested at four temperatures between 700 and 850° C. Addition of graphite has been shown to produce a significant reduction in the creep strength of the alloyS. However, alloys with higher graphite concentrations have shown better creep resistance than those with lower graphite concentrations. Transmission electron microscopy indicates the presence of competing softening and hardening mechanisms in the alloys. Softening is due to the graphite particles acting as a dislocation source. Hardening results from a grain-boundary hardening mechanism due to the graphite particles segregating at grain boundaries and a dislocation-impurity (fine graphite) interaction, developing a Cottrell-like atmosphere.     

A framework for joint community detection across multiple related networks

Community detection in networks is an active area of research with many practical applications. However, most of the early work in this area has focused on partitioning a single network or a bipartite graph into clusters/communities. With the rapid proliferation of online social media, it has become increasingly common for web users to have noticeable presence across multiple web sites. This raises the question whether it is possible to combine information from several networks to improve community detection. In this paper, we present a framework that identifies communities simultaneously across different networks and learns the correspondences between them. The framework is applicable to networks generated from multiple web sites as well as to those derived from heterogeneous nodes of the same web site. It also allows the incorporation of prior information about the potential relationships between the communities in different networks. Extensive experiments have been performed on both synthetic and real-life data sets to evaluate the effectiveness of our framework. Our results show superior performance of simultaneous community detection over three alternative methods, including normalized cut and matrix factorization on a single network or a bipartite graph.     

Composite indicator for railway infrastructure management

Railway Engineering Science - The assessment and analysis of railway infrastructure capacity is an essential task in railway infrastructure management carried out to meet the required quality and...     

Evaluation of hot corrosion resistance of HVOF coatings on a Ni-based superalloy in molten salt environment

High-velocity oxy-fuel (HVOF) has the advantage of being a continuous and most convenient process for applying coatings to industrial installations at site. In this study, Cr₃C₂–NiCr, NiCrBSi, Stellite-6 and Ni–20Cr coatings were deposited on a Ni-based superalloy (19.5Cr–3Fe–0.3Ti–0.1C–balance Ni) using an HVOF process. Hot corrosion studies were performed on bare as well as coated superalloy specimens after exposure to a molten salt environment at 900 °C under cyclic conditions. The thermogravimetric technique was used to establish the kinetics of corrosion. XRD, SEM/EDAX and EPMA techniques were used to analyse the corrosion products. The hot corrosion resistance of all the coatings were superior to bare superalloy. Among the coatings studied, the Ni–20Cr coated superalloy imparted maximum hot corrosion resistance, whereas the Stellite-6 coated indicated minimum resistance. The hot corrosion resistance of all coatings may be attributed to the formation of oxides and spinels of nickel, chromium or cobalt.     

Influence of Liquid Phase Additives on Structural and Sintering Behaviour of Samarium Modified Lead Titanate Ceramics

The combination of metal oxides Bi₂O₃:Li₂O in a ratio 89:11 gives a eutectic with a melting point of ～680°C. Such a low melting point oxide combination creates a working liquid phase at a highly favorable temperature for use as a densification aid. A liquid—phase sintering aid incorporating Bi₂O₃ and Li₂O is presented which demonstrates not only a reduction in the required sintering temperature but also shows relatively higher ‘c/a’ ratio (tetragonality) of PbTiO₃ ceramics with no fragility of the samples. Detailed dilatometric investigations have been performed in order to study the dominant shrinkage mechanism in the present system. Besides acting as a liquid phase fluxing agent, Bi₂O₃/Li₂O also behave as Curie shifter, which decreases Curie temperature in lead titanate system. The Curie temperature has also been verified from the thermal expansion behavior of sintered specimens. The value of dielectric constant increases after poling which may be due to the dominance of 180° domain wall over 90°.     

Designing communication strategies for heterogeneous parallel systems

This paper explores the suitability of the emerging passive star-coupled optical interconnection using wavelength division multiplexing as the system interconnect to provide high bandwidth (Gbits/sec) communication demanded by heterogeneous systems. Several different communication strategies (combinations of communication topologies and protocols) are investigated under a representative master-slave computational model. The interplay between system speed, network speed, task granularity, and degree of parallelism is studied using both analytical modeling and simulations. It is shown that a hierarchical ALOHA-based communication strategy between the master and the slaves, implemented on top of the passive star-coupled network, leads to a considerable reduction in channel contention and provides 50–80% reduction in task completion time for applications with medium to high degrees of coarse grain parallelism. Comparable reduction in channel contention is also shown to be achieved by using tunable acoustooptic filters at master nodes.     

Effect of solid polymer electrolyte on the sensitization of photocurrents in solid-state electrochemical cells using conducting polypyrrole

The effect of small concentration of methylene blue dye on photocurrents was studied in the solid-state photoelectrochemical cells fabricated using conducting polypyrrole-coated electrodes sandwiched with solid-polymer electrolyte, namely, polyvinylpyrrolidone with phosphoric acid. A maximum photosensitivity factor (S=I _l/I _d, where I _l is the photocurrent and I _d is the dark current) of the order of 5 is observed. The current–voltage (I–V) characteristics in such cells reveal that charge transport is mainly governed by the space charge effect. Comparison of the results presented in this paper with the ones we reported earlier [23] indicates that the matrix in which dye has been incorporated plays an important role in such sensitization processes. A matrix that can efficiently transport the photogenerated charge carriers is observed to be more suitable for such dye-sensitized devices.     

Abrasive wear behaviour of hardened high strength boron steel

Abstract

Abrasive wear in industrial applications such as mining, materials handling and agricultural machinery constitutes a large part of the total wear. Hardened high strength boron steels are known for their good wear resistance and mechanical properties, but available results in the open literature are scarce. This work aims at investigating how different quenching techniques affect the two-body abrasive wear resistance of hardened high strength boron steels. Furthermore, the wear as a function of depth in thicker hardened high strength boron steel plates has also been studied. The material characterisation has been carried out using microhardness, SEM/energy dispersive spectroscopy and three-dimensional optical surface profilometry. The results have shown that water quenched and tool quenched high strength boron steel had similar wear resistance. The main wear mechanisms appear to be microcutting combined with microfatigue. Workhardening during the abrasion process has been found to affect the abrasive wear.     

Noninvasive 3D vital imaging and characterization of notochordal cells of the intervertebral disc by femtosecond near-infrared two-photon laser scanning microscopy and spatial-volume rendering

The central region of the intervertebral disc (IVD) in infant humans is made and maintained by notochordal cells (NCs). These cells disappear during maturation to be replaced by mature chondrocyte-like cells. NCs are completely different morphologically from the mature chondrocyte-like IVD cells and have complex and essential functions but little is known about them. Recently, two-photon laser scanning microscopy (TPLSM) using near-infrared (NIR) femtosecond pulsed lasers has emerged as a promising noninvasive optical technique for observing unfixed living 3D biological specimens in situ and in vitro. Several lines of evidence suggest that compared with conventional laser scanning confocal microscopy (LSCM), femtosecond NIR laser-based TPLSM has any number of advantages including 3D resolution without a spatial filter (confocal pinhole), minimal photobleaching, and photodamage above and below the focal plane, and importantly, greater depth penetration. We have thus taken advantage of these unique features of femtosecond laser-based TPLSM for vital 3D imaging in conjunction with advanced spatial-volume rendering modalities to compare morphologies of NCs/clusters from pig caudal discs with chondrocyte-like IVD cells from bovine caudal discs, both in ex vivo tissue and when isolated and grown in vitro within 3D alginate scaffolds. Our results provide evidence that (a) ex vivo notochordal tissue consists of areas with NC clusters, and those dominated by tubular structures of low cell density (b) within 3D in vitro scaffolds the morphology of NC is heterogeneous and the cells contain distinct cytoplasmic vacuole-like structures occasionally including acidic subinclusions (c) a quantitative determination based on 3D spatial and volumetric-rendering reveals an average NC diameter of 22.05 microm (range 11.96-46.63 microm) and NC volume of 9701 microm(3) (2041-36427 microm(3)) whereas chondrocyte-like cells have a mean volume of 3279 microm(3) and diameter of 12.20 microm. Taken together, this study demonstrates that femtosecond TPLSM has unique advantages over other conventional histological and in particular LSCM for high resolution noninvasive vital characterization of notochordal and chondrocyte-like cells of IVD over extended depths beyond 300-500 microm.