Molecular structure-activity relationship study of some non-steroidal antiinflammatory agents using electrostatic potential mapping

A series of 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetic acids (DOAA) which are known to be anti-inflammatory agents were studied. The geometries of some of the molecules obtained from X-ray crystallography were used in the calculations as such while the geometries of their derivatives were obtained by local, partial geometry optimization around the Sites of substitution employing the AMI method, keeping the remaining parts of the geometries the same as those in the parent molecules. Molecular electrostatic potential (MEP) mapping was performed for the molecules using optimized hybridization displacement charges (HDC) combined with Lowdin charges, as this charge distribution has been shown earlier to yield near ab initio quality results. A good correlation has been found between the MEP values near the oxygen atoms of the hydroxyl groups of the carboxy groups of the molecules and their anti-inflammatory activities. The result is broadly in agreement with the model proposed earlier by other authors regarding the structure-activity relationship for other similar molecules.

Resistance fluctuations, phase randomness and noise in one-dimensional conductors with a long-range correlated potential

When the size (L) of a one-dimensional metallic conductor is less than the correlation length λ-1 of the Gaussian random potential, one expects transport properties to show ballistic behaviour. Using an invariant imbedding method, we study the exact distribution of the resistance, of the phase θ of the reflection amplitude of an incident electron of wave number k0, and of dθ/dk0, for λL ll 1. The resistance is non-self-averaging and the n-th resistance moment varies periodically as (1 - cos 2k0L)n. The charge fluctuation noise, determined by the distribution of dθ/dk0, is constant at low frequencies.

An assessment of the reduction potential of hydrogen plasma

Hydrogen plasma can be used for deoxidation of functional materials containing reactive metals in both bulk and thin film forms. Since the different species in the plasma are not in thermodynamic equilibrium, application of classical thermodynamics to the analysis of such a system is associated with some difficulties. While global equilibrium approaches have been tried, with and without additional approximations or constraints, there is some ambiguity in the results obtained. Presented in this article is the application of a local equilibrium concept to assess the thermodynamic limit of the reaction of each species present in the gas with oxides or oxygen dissolved in metals. Each reaction results in a different pal tial pressure of H2O. Because of the higher reactivity of the dissociated and ionized species and the larger thermodynamic driving force for reactions involving these species, they act as powerful reducing agents. It is necessary to remove the products of reaction from the plasma to prevent back reaction and gradual approach to global equilibrium. A quantitative description using the framework of the Ellingham-Richardson-Jeffes diagrams is presented.

Shell-model calculation of defect energies in alkali halides employing crystal-independent interionic potential parameters

Shell model calculation of defect energies in alkali halides have been carried out using the ion-dependent, crystal-independent potential parameters of Sangster and Atwood (1978). Results indicate that appreciable differences exist between barrier heights for migration of cations and anions. While barrier heights for cations are generally lower than for anions in alkali halides of NaCl structure, the opposite is true in alkali halides of CsCl structure.

Zeta Potential Studies On Some Iron-Ore Minerals In The Presence Of Starches

Authors perform zeta potential studies on hematite, corundum, and quartz samples using starches to understand the adsorption behavior of polymeric starch flocculants at the oxide mineral-solution interface and to correlate this information with their flocculation characteristics and investigate effects of pH and CaCl#72 on zeta potential of Fe ore minerals.

Effect of a linear potential variation on the gate of an FET

This correspondence aims at reporting the results of an analysis carried out to find the effect of a linear potential variation on the gate of an FET.

Empirical torsional potential functions from protein structure data. Phi- and psi-potentials for non-glycyl amino acid residues.

The torsional potential functions Vt(phi) and Vt(psi) around single bonds N--C alpha and C alpha--C, which can be used in conformational studies of oligopeptides, polypeptides and proteins, have been derived, using crystal structure data of 22 globular proteins, fitting the observed distribution in the (phi, psi)-plane with the value of Vtot(phi, psi), using the Boltzmann distribution. The averaged torsional potential functions, obtained from various amino acid residues in L-configuration, are Vt(phi) = 1.0 cos (phi + 60 degrees); Vt(psi) = 0.5 cos (psi + 60 degrees) - 1.0 cos (2 psi + 30 degrees) - 0.5 cos (3 psi + 30 degrees). The dipeptide energy maps Vtot(phi, psi) obtained using these functions, instead of the normally accepted torsional functions, were found to explain various observations, such as the absence of the left-handed alpha helix and the C7 conformation, and the relatively high density of points near the line psi = 0 degrees. These functions derived from observational data on protein structures, will, it is hoped, explain various previously unexplained facts in polypeptide conformation.

Wire-cylinder corona discharge with the wire at positive potential studies of iron oxides

A wire-cylinder corona discharge was studied in nitrogen and dry air in crossed electric and magnetic fields for values of magnetic field ranging from 0 to 3000 G with the wire at positive potential. In the absence of a magnetic field pre-onset streamers and pulses were observed in nitrogen. In both nitrogen and dry air breakdown streamers were observed just before spark breakdown of the gap. Furthermore, experiments in dry air at atmospheric pressure in an electric field indicate regular pre-onset streamers appearing at time intervals of 19.5 µs. The appearance of regular pre-onset streamers suggests that it is not possible for negative ions to form a sheath close to the anode as postulated by Hermstein (1960) for the formation of steady or glow corona in a point-plane gap.

A review of hybrid rockets: present status and future potential

This paper discusses the potential of the hybrid rocket engine as a viable and attractive mode of propulsion for both space vehicles and missiles. Research and development work on this engine in other countries is presented and evaluated. The various advantages of a hybrid engine over solid and liquid engines and its problems are highlighted. It has been argued that because of the low technology needed in the development of the hybrid system, it constitutes a cost-and-time-effective propulsion system for several applications in space programmes as well as weapon systems. In support of this conclusion, experience on the developmental studies of a variable thrust 100 kg engine is presented. Some future possibilities for hybrid propulsion systems are cited.

Empirical torsional potential functions from protiesn structure DATA Phi- and Psi-Potentials for Non-glycyl Amino Acid Residues

The torsional potential functions Vt(φ) and Vt(ψ) around single bonds N–Cα and Cα-C, which can be used in conformational studies of oligopeptides, polypeptides and proteins, have been derived, using crystal structure data of 22 globular proteins, fitting the observed distribution in the (φ, ψ)-plane with the value of Vtot(φ, ψ), using the Boltzmann distribution. The averaged torsional potential functions, obtained from various amino acid residues in l-configuration, are Vt(φ) = – 1.0 cos (φ + 60°); Vt(ψ) = – 0.5 cos (ψ + 60°) – 1.0 cos (2ψ + 30°) – 0.5 cos (3ψ + 30°). The dipeptide energy maps Vtot(φ, ψ) obtained using these functions, instead of the normally accepted torsional functions, were found to explain various observations, such as the absence of the left-handed alpha helix and the C7 conformation, and the relatively high density of points near the line ψ = 0°. These functions, derived from observational data on protein structures, will, it is hoped, explain various previously unexplained facts in polypeptide conformation.

Wire-cylinder corona discharge with the wire at positive potential

A wire-cylinder corona discharge was studied in nitrogen and dry air in crossed electric and magnetic fields for values of magnetic field ranging from 0 to 3000 G with the wire at positive potential. In the absence of a magnetic field pre-onset streamers and pulses were observed in nitrogen. In both nitrogen and dry air breakdown streamers were observed just before spark breakdown of the gap. Furthermore, experiments in dry air at atmospheric pressure in an electric field indicate regular pre-onset streamers appearing at time intervals of 19.5 µs. The appearance of regular pre-onset streamers suggests that it is not possible for negative ions to form a sheath close to the anode as postulated by Hermstein (1960) for the formation of steady or glow corona in a point-plane gap.

Synthesis and characterization of flexible epoxy nanocomposites reinforced with amine functionalized alumina nanoparticles: a potential encapsulant for organic devices

Research on conducting polymers, organic light emitting diodes and organic solar cells has been an exciting field for the past decade. The challenge with these organic devices is the long term stability of the active material. Organic materials are susceptible to chemical degradation in the presence of oxygen and moisture. The sensitivity of these materials towards oxygen and moisture makes it imperative to protect them by encapsulation. Polymer nanocomposites can be used as encapsulation materials in order to prevent material degradation. In the present work, amine functionalized alumina was used as a cross-linking and reinforcing material for the polymer matrix in order to fabricate the composites to be used for encapsulation of devices. Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy and Raman spectroscopy were used to elucidate the surface chemistry. Thermogravimetric analysis techniques and CHN analysis were used to quantify grafting density of amine groups over the surface of the nanoparticles. Mechanical characterizations of the composites with various loadings were carried out with dynamic mechanical analyzer. It was observed that the composites have good thermal stability and mechanical flexibility, which are important for an encapsulant. The morphology of the composites was evaluated using scanning electron microscopy and atomic force microscopy.