Structures and molecular-dynamics studies of three active-site mutants of bovine pancreatic phospholipase A(2)

Phospholipase A(2) hydrolyzes phospholipids at the sn-2 position to cleave the fatty-acid ester bond of L-glycerophospholipids. The catalytic dyad (Asp99 and His48) along with a nucleophilic water molecule is responsible for enzyme hydrolysis. Furthermore, the residue Asp49 in the calcium-binding loop is essential for controlling the binding of the calcium ion and the catalytic action of phospholipase A2. To elucidate the structural role of His48 and Asp49, the crystal structures of three active-site single mutants H48N, D49N and D49K have been determined at 1.9 angstrom resolution. Although the catalytically important calcium ion is present in the H48N mutant, the crystal structure shows that proton transfer is not possible from the catalytic water to the mutated residue. In the case of the Asp49 mutants, no calcium ion was found in the active site. However, the tertiary structures of the three active-site mutants are similar to that of the trigonal recombinant enzyme. Molecular-dynamics simulation studies provide a good explanation for the crystallographic results.

Monte Carlo and molecular dynamics simulation of argon clusters andn-alkanes in the confined regions of zeolites

Geometry and energy of argon clusters confined in zeolite NaCaA are compared with those of free clusters. Results indicate the possible existence of magic numbers among the confined clusters. Spectra obtained from instantaneous normal mode analysis of free and confined clusters give a larger percentage of imaginary frequencies for the latter indicating that the confined cluster atoms populate the saddle points of the potential energy surface significantly. The variation of the percentage of imaginary frequencies with temperature during melting is akin to the variation of other properties. It is shown that confined clusters might exhibit inverse surface melting, unlike medium-to-large-sized free clusters that exhibit surface melting. Configurational-bias Monte Carte (CBMC) simulations of n-alkanes in zeolites Y and A are reported. CBMC method gives reliable estimates of the properties relating to the conformation of molecules. Changes in the conformational properties of n-butane and other longer n-alkanes such as n-hexane and n-heptane when they are confined in different zeolites are presented. The changes in the conformational properties of n-butane and n-hexane with temperature and concentration is discussed. In general, in zeolite Y as well as A, there is significant enhancement of the gauche population as compared to the pure unconfined fluid.

The physics and technology of gallium antimonide: An emerging optoelectronic material

Recent advances in nonsilica fiber technology have prompted the development of suitable materials for devices operating beyond 1.55 mu m. The III-V ternaries and quaternaries (AlGaIn)(AsSb) lattice matched to GaSb seem to be the obvious choice and have turned out to be promising candidates for high speed electronic and long wavelength photonic devices. Consequently, there has been tremendous upthrust in research activities of GaSb-based systems. As a matter of fact, this compound has proved to be an interesting material for both basic and applied research. At present, GaSb technology is in its infancy and considerable research has to be carried out before it can be employed for large scale device fabrication. This article presents an up to date comprehensive account of research carried out hitherto. It explores in detail the material aspects of GaSb starting from crystal growth in bulk and epitaxial form, post growth material processing to device feasibility. An overview of the lattice, electronic, transport, optical and device related properties is presented. Some of the current areas of research and development have been critically reviewed and their significance for both understanding the basic physics as well as for device applications are addressed. These include the role of defects and impurities on the structural, optical and electrical properties of the material, various techniques employed for surface and bulk defect passivation and their effect on the device characteristics, development of novel device structures, etc. Several avenues where further work is required in order to upgrade this III-V compound for optoelectronic devices are listed. It is concluded that the present day knowledge in this material system is sufficient to understand the basic properties and what should be more vigorously pursued is their implementation for device fabrication. (C) 1997 American Institute of Physics.

Speed and Area Optimized Implementation of H.264 8X8 DCT Transform and Quantizer

H.264 is a video codec standard which delivers high resolution video even at low bit rates. To provide high throughput at low bit rates hardware implementations are essential. In this paper, we propose hardware implementations for speed and area optimized DCT and quantizer modules. To target above criteria we propose two architectures. First architecture is speed optimized which gives a high throughput and can meet requirements of 4096x2304 frame at 30 frames/sec. Second architecture is area optimized and occupies 2009 LUTs in Altera’s stratix-II and can meet the requirements of 1080HD at 30 frames/sec.

Radiative and non-radiative effects of a substrate on localized plasmon resonance of particles

Experiments have shown strong effects of some substrates on the localized plasmons of metallic nano particles but they are inconclusive on the affecting parameters. Here, we have used discrete dipole approximation in conjunction with Sommerfeld integral relations to explain the effect of the substrates as a function of the parameters of incident radiation. The radiative coupling can both quench and enhance the resonance and its dependence on the angle and polarization of incident radiation with respect to the surface is shown. Non-radiative interaction with the substrate enhances the plasmon resonance of the particles and can shift the resonances from their free-space energies significantly. The non-radiative interaction of the substrate is sensitive to the shape of particles and polarization of incident radiation with respect to substrate. Our results show that the plasmon resonances in coupled and single particles can be significantly altered from their free-space resonances and are quenched or enhanced by the choice of substrate and polarization of incident radiation. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4736544]