Crystal landscape in the orcinol:4,4 `-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters

Polymorphism in the orcinol: 4,4'-bipyridine cocrystal system is analyzed in terms of a robust convergent modular phenol...pyridine supramolecular synthon. Employing the Synthon Based Fragments Approach (SBFA) to transfer the multipole charge density parameters, it is demonstrated that the crystal landscape can be quantified in terms of intermolecular interaction energies in the five crystal forms so far isolated in this complex system. There are five crystal forms. The first has an open, divergent O-H...N based structure with alternating orcinol and bipyridine molecules. The other four polymorphs have different three-dimensional packing but all of them are similar at an interaction level, and are based on a modular O-H...N mediated supramolecular synthon that consists of two orcinol and two bipyridine molecules in a closed, convergent structure. The SBFA method, which depends on the modularity of synthons, provides good agreement between experiment and theory because it takes into account the supramolecular contribution to charge density. The existence of five crystal forms in this system shows that polymorphism in cocrystals need not be considered to be an unusual phenomenon. Studies of the crystal landscape could lead to an understanding of the kinetic pathways that control the crystallization processes, in other words the valleys in the landscape. These pathways are traditionally not considered in exercises pertaining to computational crystal structure prediction, which rather monitors the thermodynamics of the various stable forms in the system, in other words the peaks in the landscape.

Memory Architecture Exploration Framework for Cache Based Embedded SoC

Today's feature-rich multimedia products require embedded system solution with complex System-on-Chip (SoC) to meet market expectations of high performance at a low cost and lower energy consumption. The memory architecture of the embedded system strongly influences critical system design objectives like area, power and performance. Hence the embedded system designer performs a complete memory architecture exploration to custom design a memory architecture for a given set of applications. Further, the designer would be interested in multiple optimal design points to address various market segments. However, tight time-to-market constraints enforces short design cycle time. In this paper we address the multi-level multi-objective memory architecture exploration problem through a combination of exhaustive-search based memory exploration at the outer level and a two step based integrated data layout for SPRAM-Cache based architectures at the inner level. We present a two step integrated approach for data layout for SPRAM-Cache based hybrid architectures with the first step as data-partitioning that partitions data between SPRAM and Cache, and the second step is the cache conscious data layout. We formulate the cache-conscious data layout as a graph partitioning problem and show that our approach gives up to 34% improvement over an existing approach and also optimizes the off-chip memory address space. We experimented our approach with 3 embedded multimedia applications and our approach explores several hundred memory configurations for each application, yielding several optimal design points in a few hours of computation on a standard desktop.

Continuous-time Single Network Adaptive Critic for Regulator Design of Nonlinear Control Affine Systems

An optimal control law for a general nonlinear system can be obtained by solving Hamilton-Jacobi-Bellman equation. However, it is difficult to obtain an analytical solution of this equation even for a moderately complex system. In this paper, we propose a continuoustime single network adaptive critic scheme for nonlinear control affine systems where the optimal cost-to-go function is approximated using a parametric positive semi-definite function. Unlike earlier approaches, a continuous-time weight update law is derived from the HJB equation. The stability of the system is analysed during the evolution of weights using Lyapunov theory. The effectiveness of the scheme is demonstrated through simulation examples.

MAX: A Multi Objective Memory Architecture eXploration Framework for Embedded Systems-on-Chip

Today's feature-rich multimedia products require embedded system solution with complex System-on-Chip (SoC) to meet market expectations of high performance at a low cost and lower energy consumption. The memory architecture of the embedded system strongly influences these parameters. Hence the embedded system designer performs a complete memory architecture exploration. This problem is a multi-objective optimization problem and can be tackled as a two-level optimization problem. The outer level explores various memory architecture while the inner level explores placement of data sections (data layout problem) to minimize memory stalls. Further, the designer would be interested in multiple optimal design points to address various market segments. However, tight time-to-market constraints enforces short design cycle time. In this paper we address the multi-level multi-objective memory architecture exploration problem through a combination of Multi-objective Genetic Algorithm (Memory Architecture exploration) and an efficient heuristic data placement algorithm. At the outer level the memory architecture exploration is done by picking memory modules directly from a ASIC memory Library. This helps in performing the memory architecture exploration in a integrated framework, where the memory allocation, memory exploration and data layout works in a tightly coupled way to yield optimal design points with respect to area, power and performance. We experimented our approach for 3 embedded applications and our approach explores several thousand memory architecture for each application, yielding a few hundred optimal design points in a few hours of computation time on a standard desktop.

On pattern oriented software architecture for the grid

Precision, sophistication and economic factors in many areas of scientific research that demand very high magnitude of compute power is the order of the day. Thus advance research in the area of high performance computing is getting inevitable. The basic principle of sharing and collaborative work by geographically separated computers is known by several names such as metacomputing, scalable computing, cluster computing, internet computing and this has today metamorphosed into a new term known as grid computing. This paper gives an overview of grid computing and compares various grid architectures. We show the role that patterns can play in architecting complex systems, and provide a very pragmatic reference to a set of well-engineered patterns that the practicing developer can apply to crafting his or her own specific applications. We are not aware of pattern-oriented approach being applied to develop and deploy a grid. There are many grid frameworks that are built or are in the process of being functional. All these grids differ in some functionality or the other, though the basic principle over which the grids are built is the same. Despite this there are no standard requirements listed for building a grid. The grid being a very complex system, it is mandatory to have a standard Software Architecture Specification (SAS). We attempt to develop the same for use by any grid user or developer. Specifically, we analyze the grid using an object oriented approach and presenting the architecture using UML. This paper will propose the usage of patterns at all levels (analysis. design and architectural) of the grid development.

Effect of Rayleigh numbers on the evolution of double-diffusive salt fingers

This is a transient two-dimensional numerical study of double-diffusive salt fingers in a two-layer heat-salt system for a wide range of initial density stability ratio (R-rho 0) and thermal Rayleigh numbers (Ra-T similar to 10(3) - 10(11)). Salt fingers have been studied for several decades now, but several perplexing features of this rich and complex system remain unexplained. The work in question studies this problem and shows the morphological variation in fingers from low to high thermal Rayleigh numbers, which have been missed by the previous investigators. Considerable variations in convective structures and evolution pattern were observed in the range of Ra-T used in the simulation. Evolution of salt fingers was studied by monitoring the finger structures, kinetic energy, vertical profiles, velocity fields, and transient variation of R-rho(t). The results show that large scale convection that limits the finger length was observed only at high Rayleigh numbers. The transition from nonlinear to linear convection occurs at about Ra-T similar to 10(8). Contrary to the popular notion, R-rho(t) first decrease during diffusion before the onset time and then increase when convection begins at the interface. Decrease in R-rho(t) is substantial at low Ra-T and it decreases even below unity resulting in overturning of the system. Interestingly, all the finger system passes through the same state before the onset of convection irrespective of Rayleigh number and density stability ratio of the system. (C) 2014 AIP Publishing LLC.

Use of a coupled transcriptional system for consistent overexpression and purification of UDG-Ugi complex and Ugi from Escherichia coli

We have designed a novel coupled transcriptional construct wherein Escherichia coil uracil DNA glycosylase (UDC:) and Bacillus subtilis phage PBS-2 encoded uracil DNA glycosylase inhibitor protein (Ugi) genes were cloned in tandem, downstream of an inducible promoter (P-trc). Use of this bicistronic operon has allowed purification of large amounts of UDG-Ugi complex formed in vivo. The system has also been exploited for purification of large amounts of Ugi. While establishing the expression system, one of the constructs showed detectable suppression of UAG termination codon and resulted in accumulation of a minor population of a putative readthrough polypeptide cor responding to UDG. We discuss the likely occurrence of such a phenomenon in overproduction of other recombinant proteins. Finally, the usefulness of the operon construct in convenient mutational analysis to study the mechanism of UDG-Ugi interaction is also discussed.

X-Ray Structure Of A Ternary Metal-Complex - Copper(Ii) Inosine 5'-Monophosphate Imidazole - Metal-Binding To The N(7) Atom Of The Nucleotide In A Mixed-Ligand System Containing An Aromatic Amine

A ternary metal-nucleotide complex, Na2[Cu(5’-IMP)2(im)o,8(H20)l,2(H20)2h]as~ 1be2e.n4 pHr2ep0a,r ed and its structure analyzed by X-ray diffraction (5’-IMP = inosine 5’-monophos hate; im = imidazole). The complex crystallizes in space group C222, with a = 8.733 (4) A, b = 23.213 (5) A, c = 21.489 (6) 1, and Z = 4. The structure was solved by the heavy-atom method and refined by full-matrix least-squares technique on the basis of 2008 observed reflections to a final R value of 0.087. Symmetry-related 5’-IMP anions coordinate in cis geometry through the N(7) atoms of the bases. The other cis positions of the coordination plane are statistically occupied by nitrogen atoms of disordered im groups and water oxygens with occupancies 0.4 and 0.6, respectively. Water oxygens in axial positions complete the octahedral coordination of Cu(I1). The complex is isostructural with C~S-[P~(S’-IMP),(NH~)~a] m”,o del proposed for Pt(I1) binding to DNA. The base binding observed in the present case is different from the typical ”phosphate only” binding shown from earlier studies on metal-nucleotide complexes containing various other ?r-aromatic amines.

The role of lysine-41 in RNase A catalysis - A quantum chemical study on the active site ligand complex

Several mechanisms have been proposed to explain the action of enzymes at the atomic level. Among them, the recent proposals involving short hydrogen bonds as a step in catalysis by Gerlt and Gassman [1] and proton transfer through low barrier hydrogen bonds (LBHBs) [2, 3] have attracted attention. There are several limitations to experimentally testing such hypotheses, Recent developments in computational methods facilitate the study of active site-ligand complexes to high levels of accuracy, Our previous studies, which involved the docking of the dinucleotide substrate UpA to the active site of RNase A [4, 5], enabled us to obtain a realistic model of the ligand-bound active site of RNase A. From these studies, based on empirical potential functions, we were able to obtain the molecular dynamics averaged coordinates of RNase A, bound to the ligand UpA. A quantum mechanical study is required to investigate the catalytic process which involves the cleavage and formation of covalent bonds. In the present study, we have investigated the strengths of some of the hydrogen bonds between the active site residues of RNase A and UpA at the ab initio quantum chemical level using the molecular dynamics averaged coordinates as the starting point. The 49 atom system and other model systems were optimized at the 3-21G level and the energies of the optimized systems were obtained at the 6-31G* level. The results clearly indicate the strengthening of hydrogen bonds between neutral residues due to the presence of charged species at appropriate positions. Such a strengthening manifests itself in the form of short hydrogen bonds and a low barrier for proton transfer. In the present study, the proton transfer between the 2'-OH of ribose (from the substrate) and the imidazole group from the H12 of RNase A is influenced by K41, which plays a crucial role in strengthening the neutral hydrogen bond, reducing the barrier for proton transfer.

Phase Equilibria in the System $Al_{2}O_{3}-CaO-CoO$ and Gibbs Energy of Formation of $Ca_{3}CoAl_{4}O_{10}$

The floating-zone method with different growth ambiences has been used to selectively obtain hexagonal or orthorhombic DyMnO3 single crystals. The crystals were characterized by x-ray powder diffraction of ground specimens and a structure refinement as well as electron diffraction. We report magnetic susceptibility, magnetization and specific heat studies of this multiferroic compound in both the hexagonal and the orthorhombic structure. The hexagonal DyMnO3 shows magnetic ordering of Mn3+ (S = 2) spins on a triangular Mn lattice at T-N(Mn) = 57 K characterized by a cusp in the specific heat. This transition is not apparent in the magnetic susceptibility due to the frustration on the Mn triangular lattice and the dominating paramagnetic susceptibility of the Dy3+ (S = 9/2) spins. At T-N(Dy) = 3 K, a partial antiferromagnetic order of Dy moments has been observed. In comparison, the magnetic data for orthorhombic DyMnO3 display three transitions. The data broadly agree with results from earlier neutron diffraction experiments, which allows for the following assignment: a transition from an incommensurate antiferromagnetic ordering of Mn3+ spins at T-N(Mn) = 39 K, a lock-in transition at Tlock-in = 16 K and a second antiferromagnetic transition at T-N(Dy) = 5 K due to the ordering of Dy moments. Both the hexagonal and the orthorhombic crystals show magnetic anisotropy and complex magnetic properties due to 4f-4f and 4f-3d couplings.

Modeling of a pressure modulated desalination system using bond graph methodology

A desalination system is a complex multi energy domain system comprising power/energy flow across several domains such as electrical, thermal, and hydraulic. The dynamic modeling of a desalination system that comprehensively addresses all these multi energy domains is not adequately addressed in the literature. This paper proposes to address the issue of modeling the various energy domains for the case of a single stage flash evaporation desalination system. This paper presents a detailed bond graph modeling of a desalination unit with seamless integration of the power flow across electrical, thermal, and hydraulic domains. The paper further proposes a performance index function that leads to the tracking of the optimal chamber pressure giving the optimal flow rate for a given unit of energy expended. The model has been validated in steady state conditions by simulation and experimentation.

Bond graph toolbox for handling complex variable

Bond graph is an apt modelling tool for any system working across multiple energy domains. Power electronics system modelling is usually the study of the interplay of energy in the domains of electrical, mechanical, magnetic and thermal. The usefulness of bond graph modelling in power electronic field has been realised by researchers. Consequently in the last couple of decades, there has been a steadily increasing effort in developing simulation tools for bond graph modelling that are specially suited for power electronic study. For modelling rotating magnetic fields in electromagnetic machine models, a support for vector variables is essential. Unfortunately, all bond graph simulation tools presently provide support only for scalar variables. We propose an approach to provide complex variable and vector support to bond graph such that it will enable modelling of polyphase electromagnetic and spatial vector systems. We also introduced a rotary gyrator element and use it along with the switched junction for developing the complex/vector variable's toolbox. This approach is implemented by developing a complex S-function tool box in Simulink inside a MATLAB environment This choice has been made so as to synthesise the speed of S-function, the user friendliness of Simulink and the popularity of MATLAB.

X-ray crystal and molecular structure of a hydrated lithium picrate complex of benzo-15-crown-5; An example of non-chelation of the crown

Complexation of alkali and alkaline earth metal ions with crown ethers is well known (1) and chemical and crystallographic studies have been carried out for number of complexes (2,3). The interaction of the metal with the crown ether depends on the nature of the cation and particularly on the basicity of the anion (4) , In this paper we report the crystal and molecular structure of a lithium picrate complex of benzo-15-crown-5, the first x-ray crystallographic study of a lithlum-crown system.

Complexity Reduction In A Telephone Switching-System

This paper review the some of the recent developments in Complexity theory as applied to telephone-switching. Some of these techniques are suitable for practical implementation in India.

Characterization of vitamin A transport system from goat plasma

Retinol-binding protein and its complex with prealbumin were isolated from goat serum by chromatography on DEAE-Sephadex A-50, gel filtration and immuno-affinity chromatography on antigoat-serum albumin-Sepharose 4B. The homogeneous prealbumin-retinol-binding protein complex had a molecular weight of 75 000. Both on electrophoresis and in the presence of 2 M urea, the complex dissociated into retinol-binding protein and prealbumin. The molecular weight, electrophoretic behaviour, ultraviolet and fluorescence spectra of goat retinol-binding protein were similar to those isolated from other sources. On sodium dodecyl sulphate gel electrophoresis, goat prealbumin (molecular weight ≈ 55 000) exhibited two bands corresponding to molecular weights 26 000 and 13 000. This suggests that either goat prealbumin consists of two non-identical sub-units or perhaps complete dissociation might not have occurred. Goat prealbumin was able to bind Image -thyroxine and retinol-binding protein.