Communication Maps: Exploring Energy Transport through Proteins and Water

Frequency-resolved communication maps provide a coarse-grained, global mapping of energy transport channels in a protein as a function of frequency of modes that carry energy. We illustrate the approach with a study of the homodimeric hemoglobin of Scapharca inaequivalvis, which exhibits cooperativity during ligand binding. We compare energy transport between the two hemes of the unliganded and oxygenated protein, which is mediated by water as well as residues forming a hydrogen-bonding network at the interface between the globules, and lies along the pathway for allosteric transitions observed in time-resolved X-ray studies. Non-equilibrium molecular simulations on energy transport from the heme corroborate the energy transport pathways identified by the communication maps.     

Stabilization of melon phase during the formation of g-C3N4 from melamine and its structure-property relationship towards photocatalytic degradation of dyes under sunlight

Journal of Materials Science: Materials in Electronics - The structure-property relationship of various intermediates formed during the step-wise dwell-in thermal condensation of melamine to g-C3N4...     

Lipid extraction from natural plant source of Adenanthera pavonina using mixed solvent by superheated extractor

The lipid content was extracted from the saga seed by superheated condition and soxhlet apparatus. The mixture of hexane, chloroform and methanol was utilized as a mixed solvent for these extraction operations. Different parameters such as different solvent, temperature, mean particle size and solvent flow have been examined. The optimized lipid extraction was achieved as 26.2 wt% by using superheated condition from the saga seed powder at 90 °C for 120min. Then the fatty acids profile of the optimized Adenanthera pavonina oil were analyzed by gas chromatography. Unsaturated fatty acid was high as 83.7% compared with saturated fatty acid barely 15.4% by relative.     

Nitroarenes as Antitubercular Agents: Stereoelectronic Modulation to Mitigate Mutagenicity

Nitroarenes are less preferred in drug discovery due to their potential to be mutagenic. However, several nitroarenes were shown to be promising antitubercular agents with specific modes of action, namely, nitroimidazoles and benzothiazinones. The nitro group in these compounds is activated through different mechanisms, both enzymatic and non‐enzymatic, in mycobacteria prior to binding to the target of interest. From a whole‐cell screening program, we identified a novel lead nitrobenzothiazole (BT) series that acts by inhibition of decaprenylphosphoryl‐β‐d ‐ribose 2′‐epimerase (DprE1) of Mycobacterium tuberculosis (Mtb). The lead was found to be mutagenic to start with. Our efforts to mitigate mutagenicity resulted in the identification of 6‐methyl‐7‐nitro‐5‐(trifluoromethyl)‐1,3‐benzothiazoles (cBTs), a novel class of antitubercular agents that are non‐mutagenic and exhibit an improved safety profile. The methyl group ortho to the nitro group decreases the electron affinity of the series, and is hence responsible for the non‐mutagenic nature of these compounds. Additionally, the co‐crystal structure of cBT in complex with Mtb DprE1 established the mode of binding. This investigation led to a new non‐mutagenic antitubercular agent and demonstrates that the mutagenic nature of nitroarenes can be solved by modulation of stereoelectronic properties.     

Effect of TiO2 and nozzle geometry on diesel emissions fuelled with biodiesel blends

In this present study, the compression ignition engine was designed to run on CIME (Calophyllum inophyllum methyl ester) biodiesel with nanoparticles. The TiO₂ nanoparticle is added to the biodiesel in the form of nanofluid at concentration levels of 100?ppm whereas ethanox is added at levels of 100, 200 and 500?ppm. The nanoparticle and the ethanox are dispersed by the ultrasonication process. The addition of nanofluid reduces the particulate emission like nitrogen oxide (NO_x) at 100% load. The efficiency is better and emission is reduced owing to the influence of explosion of water molecules present in the biodiesel. We found ethanox to be a superlative nanofluid to reduce the emission of toxic gas at appreciable levels. We have witnessed a 20% reduction in emission of NO_x and 10% reduction of other particulate emission. In addition, the exit geometry of exhaust is modified from a circular shape to an elliptical one and the consequence of the geometry is calculated.     

Structure,properties, and applications of polyacrylonitrile/carbon nanotube (CNT) fibers at low CNT loading

Bi-component, polyacrylonitrile (PAN)/carbon nanotube (CNT) fibers were processed, at different core-sheath area ratios, by gel spinning. A percolated CNT network at 10 wt% CNT in the sheath enhanced electrical conductivity as compared to the neat PAN fiber, while PAN polymer in the core contributed to the good mechanical properties. Fibers with relatively thin sheath allowed overall CNT loading as low as 3.7 wt% to be made with good electrical conductivity, and PAN stabilization by Joule heating was demonstrated. Such fibers with combined good mechanical properties and electrical conductivity can also potentially be used for electrical heating of fabrics, for making smart textiles, and for electromagnetic interference shielding.     

Simulation of population balance model-based particulate processes via parallel and distributed computing

Population Balance Models (PBMs), a class of integro partial differential equations, are utilized for simulating dynamics of numerous particulate systems. PBMs describe the time evolutions and distributions of many particulate processes and their efficient and quick simulation are critical for enhanced process control and optimization, especially for real-time applications. However, their intensive computational resource requirement is largely a prohibitive factor in the utility of PBMs for control and optimization. This paper describes how distributed computing systems may be leveraged to execute PBM-based simulations thus achieving time savings, using MATLAB's Distributed Computing Toolbox. A parallel computing algorithm was developed for a three dimensional and four dimensional population balance model with built-in constructs such as SPMD that ran efficiently on a cluster of two quad-core machines linked via a gigabit ethernet cable. Speedup of 6.2 and 5.7 times were achieved with 8 workers, over an un-parallelized code, for a 3 and 4 dimensional PBM respectively. Evaluations on work efficiency and scalability further affirm the algorithms’ respectable performance on larger clusters despite significant memory transfer overheads.     

Influence of Media Composition on the Production of alpha-Amylase and Amyloglucosidase by a Strain of Aspergillus niger

The nature of thermophilic amylolytic enzymes produced by a strain of Aspergillus niger Van Tieghem was influenced by media composition. While glucose, maltose, dextrin and soluble starch induced the production of amyloglucosidase, pectin and sodium polypectate almost exclusively induced the formation of α-amylase. Alkali ions suppressed the formation of amyloglucosidase. NH₄NO₃, (NH₄)₂HPO₄ and (NH₄)₂C₄H₄O₆ served as good inorganic nitrogen sources, while casein, groundnut protein and corn steep liquor served to a similar capacity as nitrogen sources from organic material. Deletion of the growth factors pyridoxine-hydrochloride and inositol suppressed enzyme production, while the absence of riboflavin had the opposite effect.     

Flexible Hardware Acceleration for Instruction-Grain Lifeguards

Instruction-grain lifeguards monitor executing programs at the granularity of individual instructions to quickly detect bugs and security attacks, but their fine-grain nature incurs high monitoring overheads. This article identifies three common sources of these overheads and proposes three techniques that together constitute a general-purpose hardware acceleration framework for lifeguards.     

Erosion of atmospheric plasma sprayed rare earth oxide coatings under air suspended corundum particles

Atmospheric plasma sprayed (APS) zirconium oxide based coatings are used widely in aero engine components for providing thermal insulation, improving the corrosion and oxidation resistance. Despite its wide spread industrial use, little is known about the basic erosion behaviour and the mechanisms by which such coatings erode. In this paper, the erosive wear behaviours of Yttria Stabilized Zirconia (YSZ) coatings; Lanthanum Zirconate (LZ) coatings and Inconel 738 base material (BM) were studied and compared under air jet erosion conditions with corundum particles as erodent material. The erosion behaviour was studied with respect to the different porosity volume percentages of the coatings and the changes in velocity of erodent, impact angle of erodent and erodent particle flux. It was found that in solid particle erosion, the wear resistances of YSZ and LZ coatings were the best at their lowest porosity volume and it decreased with the increase in the percentage volume of porosity. There was a linear increase in the wear resistance with the increase in hardness. Further, relationships among the erosion parameters with respect to erosive wear loss were derived by using the response surface methodology and the erosion mechanisms were discussed adequately.