Deliberately Losing Control of C−H Activation Processes in the Design of Small-Molecule-Fragment Arrays Targeting Peroxisomal Metabolism

Combined photochemical arylation, “nuisance effect” (S_NAr) reaction sequences have been employed in the design of small arrays for immediate deployment in medium-throughput X-ray protein–ligand structure determination. Reactions were deliberately allowed to run “out of control” in terms of selectivity; for example the ortho-arylation of 2-phenylpyridine gave five products resulting from mono- and bisarylations combined with S_NAr processes. As a result, a number of crystallographic hits against NUDT7, a key peroxisomal CoA ester hydrolase, have been identified.     

Development of new encryption system using Brownian motion based diffusion

Multimedia Tools and Applications - A new cryptographic model is proposed incorporating intertwining logistic map based confusion process and two dimensional Brownian Motion based diffusion...     

Architectural space planning using evolutionary computing approaches: a review

This paper presents various applications of evolutionary computing approach for architectural space planning problem. As such the problem of architectural space planning is NP-complete. Finding an optimal solution within a reasonable amount of time for these problems is impossible. However for architectural space planning problem we may not be even looking for an optimal but some feasible solution based on varied parameters. Many different computing approaches for space planning like procedural algorithms, heuristic search based methods, genetic algorithms, fuzzy logic, and artificial neural networks etc. have been developed and are being employed. In recent years evolutionary computation approaches have been applied to a wide variety of applications as it has the advantage of giving reasonably acceptable solution in a reasonable amount of time. There are also hybrid systems such as neural network and fuzzy logic which incorporates the features of evolutionary computing paradigm. The present paper aims to compare the various aspects and merits/demerits of each of these methods developed so far. Sixteen papers have been reviewed and compared on various parameters such as input features, output produced, set of constraints, scope of space coverage-single floor, multi-floor and urban spaces. Recent publications emphasized on energy aspect as well. The paper will help the better understanding of the Evolutionary computing perspective of solving architectural space planning problem. The findings of this paper provide useful insight into current developments and are beneficial for those who look for automating architectural space planning task within given design constraints.     

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers

Solvation dynamics and conformational transformation in oligomers with varying degree of temperature sensitivity is studied using molecular dynamics (MD) simulations. Conformational transformation in three model systems namely poly(N-isopropylacrylamide) (PNIPAM), poly(acrylamide) (PAA), and poly(ethylene glycol) (PEG) are compared and contrasted to understand the origin of a coil-to-globule transformations across the lower critical solution temperature (LCST) in thermo-sensitive oligomers. PNIPAM, PAA, and PEG are water-soluble oligomers. However, for the temperature range used in these simulations, PNIPAM shows an LCST whereas PAA and PEG are non-thermo-sensitive. Oligomers of PNIPAM, PAA, and PEG consisting of 30 monomer units (30-mer) each were simulated at 5 °C (278 K) and 37 °C (310 K). Conformational transformations in the oligomers are evaluated using structural and dynamical correlation functions such as radius of gyration, radial distribution function, residence time probabilities and hydrogen-bonding life-times. Our simulations suggest that the solubility, solvation dynamics, and conformation of the oligomers are dictated by two factors: (a) the local structure of proximal water and (b) the diffusion and exchange kinetics of proximal water with bulk water. In thermo-sensitive oligomer such as PNIPAM, we find that the coil-to-globule transition is closely related to the local ordering and solvation dynamics of PNIPAM. We have identified stable configurations of proximal water molecules for an oligomer undergoing conformational transition. The slow diffusional properties of proximal water molecules near PNIPAM oligomers suggests that water forms a stable network near hydrophilic groups of PNIPAM as compared to the hydrophilic groups of PAA and PEG. Thermal perturbation of this solvated structure results in significant reduction in local ordering of water, which contributes to the globular collapse and the reduced solubility of PNIPAM above its LCST. On the other hand, non-thermo-sensitive oligomers such as PAA and PEG are characterized by much faster diffusion and exchange kinetics of proximal water at the two simulated temperatures compared to PNIPAM. This faster exchange kinetics helps in maintaining higher hydration level of the oligomers and is responsible for the apparent hydrophilic character and thereby the observed solubility at the two simulated temperatures.     

Studies of dielectric relaxation and a.c. conductivity in [(100−<Emphasis Type="Italic">x</Emphasis>)PEO + <Emphasis Type="Italic">x</Emphasis>NH<Subscript>4</Subscript>SCN]: Al-Zn ferrite nano composite polymer electrolyte

Present work deals with findings on dielectric behaviour and a.c. conduction in a ferrite doped polymer nano composite electrolyte system, namely [(100−x) PEO + xNH₄SCN]: ferrite. The formation of nano composite and structural behavior of electrolyte was studied by XRD and SEM images. The effect of salt and ferrite on conductivity behaviour of PEO based nano composite polymer electrolyte has been investigated by the impedance spectroscopy at room temperature. The variation of dielectric permittivity and dielectric loss with frequency was carried out at ambient temperature. The a.c. conductivity seems to follow the universal power law.     

Dielectric relaxation studies on [PEO–SiO<Subscript>2</Subscript>]:NH<Subscript>4</Subscript>SCN nanocomposite polymer electrolyte films

Present work deals with findings on dielectric relaxation behaviour and a.c. conduction in a SiO₂-doped polymer nanocomposite electrolyte system, namely, [(100 − x)PEO + xSiO₂]:yNH₄SCN. The formation of nanocomposite has been ascertained by XRD measurements. The effect of salt and filler (SiO₂) on conductivity response of PEO-based nanocomposite polymer electrolyte has been investigated by impedance spectroscopy. The variation of dielectric permittivity, dielectric loss and modulus spectra with frequency and temperature was carried out from impedance spectroscopy data. The a.c. conductivity seems to follow the universal power law.     

Preparation of diamond like carbon thin film on stainless steel and its SEM characterization

We report the formation of a very smooth, continuous and homogeneous diamond-like carbon DLC thin coating over a bare stainless steel surface without the need for a thin Si/Cr/Ni/Mo/W/TiN/TiC interfacial layer. As confirmed by the field-emission scanning electron microscopy, good adhesion is achieved as characterized by (i) the formation of a smooth, continuous film with no pores, (ii) a significant reduction of oxygen in the interfacial layer, and (iii) the development of rich carbon content at the top surface. Thickness measurements by cross-sectional secondary-emission microscopy showed that the DLC coating is essentially a 2-dimensional material.     

Evaluation of antimicrobial effects of lauric arginate on reduction of Salmonella spp. in ground chicken

The efficacy of lauric arginate (LAE) on Salmonella survivability in ground chicken containing 9.8% fat was determined under refrigerated storage. The effect of LAE treatments on total aerobes, pH and objective colour were also assessed in ground chicken. LAE was highly effective against Salmonella in 0.1% peptone with no detectable survivors following treatment with 200 ppm and 400 ppm of LAE. No difference existed (P > 0.05) in the growth of Salmonella and total aerobes after treatment with 200 and 400 ppm of LAE in ground chicken inoculated with a four strain mixture of Salmonella. At these concentrations, LAE did not exhibit any treatment effect on the pH and colour of ground chicken (P > 0.05). In conclusion, although LAE possesses strong inhibitory (P < 0.05) effect against Salmonella in suspension in 0.1% peptone water, no inhibitory (P > 0.05) effect on growth of Salmonella was observed in ground chicken at the currently approved levels of 200 ppm of LAE.     

A biopolymer-based composite hydrogel for rhodamine 6G dye removal: its synthesis,adsorption isotherms and kinetics

The present study reports the preparation and application of a novel biopolymer-based composite hydrogel (BCH) for removal of synthetic dye rhodamine 6G (Rh6G). BCH was prepared from biopolymer chitosan and acrylic acid monomer, in the presence of initiator (K₂S₂O₈) and cross-linker thiourea using microwave irradiation. Synthesized chitosan-based composite hydrogel was characterized by using analytical techniques including Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), derivative thermogravimetric analysis (DTA) and differential thermal analysis (DTG). The stability of the adsorbent was demonstrated from its water uptake capacity. The dynamics of water sorption study showed the Fickian behavior. The investigations were continued to assess the adsorption potential of BCH for removal of Rh6G from aqueous solution. The effect of process parameters affecting the adsorption of rhodamine 6G (Rh6G), such as adsorbent dose, initial concentration of pollutant, contact time and pH of the solution was evaluated. Removal efficiency of chitosan-based composite hydrogel (BCH) was found to be 87.31% at pH 7 for BCH dose of 1 g/L after 8 h. The obtained data were fitted to adsorption isotherms and kinetics models. The adsorption equilibrium isotherm and kinetics studies indicated that the pseudo-second-order model and the Freundlich model well described the adsorption equilibrium of Rh6G on BCH.