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.     

Electrical transport in copper chromite catalyst

The electrical conductivity, σ, and thermoelectric power, S, of copper chromite (CuCr₂O₄) are reported in the temperature range 295 to 815 K. A break (T _B) in the slope of the plot of log σ against T ^?1 was observed around 556 K. Apart from this break, the curves are linear, and their slopes correspond to activation energies of 0.60 eV (T _B<556 K) and 1.22 eV (T _B>556 K). A break (T′ _B) in the slope of the -S against T ^?1 plot was also observed round 556 K. Apart from the break at this temperature, the S against T ^?1 curves are linear. At T′ _B>556, S can be expressed by the relation $$S = - \left[ {\left( {\frac{{0.65 eV}}{{{\text{2}}eT}}} \right) + (0.42) mV K^{ - {\text{1}}} } \right]$$ The mechanism involved in the electrical transport is the hopping of holes from Cr⁴⁺ centres to neighbouring Cr³⁺ ions. The typical hopping mobility of the holes is of the order of 10⁶ m² V^?1 sec^?1. The mobility activation energy of the holes in CuCr₂O₄ decreases with temperature due to the smoothing of the potential barriers between Cr⁴⁺ and Cr³⁺ sites.     

Structure,thermal stability and electrical transport in coloured thallous tungstates

Different coloured thallous tungstates were prepared by solid state reaction between thallous carbonate and tungsten trioxide at higher temperatures. The structure and thermal stability of different thallous tungstates were determined by powder X-ray diffraction and thermogravimetric analysis, respectively. The electrical conductivity () and thermoelectric power (5) of pressed solid pellets of Tl₂WO₄ are reported in the temperature range 295 to 950 K. It is concluded that these materials have large numbers of oxygen ion vacancies and conduction occurs due to the electrons left by oxygen ions while escaping the solid. These electrons are trapped in the valence band and form centres analogous to a helium atom and electrical conductivity results when they enter the conduction band. The values of donor ionization energies have also been evaluated.     

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.     

Application of variational methods to a rectangular clamped plate problem

The present paper deals with the variational approach for solving a clamped rectangular plate under a uniform load. The increasing use of composite materials for plate-type structures intensified the need for solutions of rectangular plates. The variational approach has a broad range of applications in solid mechanics. The methods used to solve the problem consider the minimum total potential energy approach. The maximum deflection is obtained for a square plate by the Ritz, Galerkin and Kantorovich methods. The aim of this paper is to find an approximate solution of higher accuracy. Numerical results for various components of stresses are found and plotted in the form of curves. The results obtained by various methods are compared with those reported earlier. The results show reasonable agreement with the known results, but with a simple and practical approach. The physical aspect of the concept is the immediate use of these results in solid and structural mechanics.     

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.     

Co-evolutionary immuno-particle swarm optimization with penetrated hyper-mutation for distributed inventory replenishment

This article is betrothed to serve as a continuation of the emerging swarm techniques to solve supply chain problems. Our aim is to map some of the pressing research challenges contributed by the artificial intelligence community and to develop an improved algorithm: Co-evolutionary immuno-particle swarm optimisation with penetrated hyper-mutation (COIPSO-PHM). In this paper, we proposed a new algorithm which uses clonal selection approach in particle swarm optimisation by embedding co-evolutionary theory to solve the problem of inventory replenishment in distributed plant–warehouse–retailer system. Constraint handling is explicitly taken care by implanting augmented lagrangian concept. To demonstrate the efficiency of the algorithm, its performance are evaluated and compared on 10 benchmarked problems (made constrained problem via random initialisation in the infeasible zone) including functions with uni-modalities as well as multi-modalities. The result follows shows superior performance of the algorithm in every respect.     

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.     

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.     

Stereo and Specular Reflection

The problem of accurate depth estimation using stereo in the presence of specular reflection is addressed. Specular reflection, a fundamental and ubiquitous reflection mechanism, is viewpoint dependent and can cause large intensity differences at corresponding points, resulting in significant depth errors. We analyze the physics of specular reflection and the geometry of stereopsis which lead to a relationship between stereo vergence, surface roughness, and the likelihood of a correct match. Given a lower bound on surface roughness, an optimal binocular stereo configuration can be determined which maximizes precision in depth estimation despite specular reflection. However, surface roughness is difficult to estimate in unstructured environments. Therefore, trinocular configurations, independent of surface roughness are determined such that at each scene point visible to all sensors, at least one stereo pair can produce correct depth. We have developed a simple algorithm to reconstruct depth from the multiple stereo pairs.