982 resultados para CAMBRIDGE STRUCTURAL DATABASE
Resumo:
Roctest Group believes in the importance of maintaining a close contact with the scientific community active in fields close to our activities domains, in particular smart structures, structural engineering, sensing and fiber optic sensors. These contacts allow Roctest SMARTEC Telemac to remain at the front of scientific progress and to contribute to the diffusion of the monitoring culture worldwide. Our research and development team actively contributes in the research community, attending conferences and regularly publishing in the scientific literature. we support academic research by participating in joint research projects and by regularly welcoming graduate and undergraduate students for stages and exchange programs.
Resumo:
Among the many different objectives of large scale structural genomics projects are expanding the protein fold space, enhancing understanding of a model or disease-related organism, and providing foundations for structure-based drug discovery. Systematic analysis of protein structures of Mycobacterium tuberculosis has been ongoing towards meeting some of these objectives. Indian participation in these efforts has been enthusiastic and substantial. The proteins of M. tuberculosis chosen for structural analysis by the Indian groups span almost all the functional categories. The structures determined by the Indian groups have led to significant improvement in the biochemical knowledge on these proteins and consequently have started providing useful insights into the biology of M. tuberculosis. Moreover, these structures form starting points for inhibitor design studies, early results of which are encouraging. The progress made by Indian structural biologists in determining structures of M. tuberculosis proteins is highlighted in this review. (C) 2011 Elsevier Ltd. All rights reserved.
Resumo:
The beta-hydroxyacyl-acyl carrier protein dehydratase of Plasmodium falciparum (PfFabZ) catalyzes the third and important reaction of the fatty acid elongation cycle. The crystal structure of PfFabZ is available in hexameric (active) and dimeric (inactive) forms. However, PfFabZ has not been crystallized with any bound inhibitors until now. We have designed a new condition to crystallize PfFabZ with its inhibitors bound in the active site, and determined the crystal structures of four of these complexes. This is the first report on any FabZ enzyme with active site inhibitors that interact directly with the catalytic residues. Inhibitor binding not only stabilized the substrate binding loop but also revealed that the substrate binding tunnel has an overall shape of ``U''. In the crystal structures, residue Phe169 located in the middle of the tunnel was found to be in two different conformations, open and closed. Thus, Phe169, merely by changing its side chain conformation, appears to be controlling the length of the tunnel to make it suitable for accommodating longer substrates. The volume of the substrate binding tunnel is determined by the sequence as well as by the conformation of the substrate binding loop region and varies between organisms for accommodating fatty acids of different chain lengths. This report on the crystal structures of the complexes of PfFabZ provides the structural basis of the inhibitory mechanism of the enzyme that could be used to improve the potency of inhibitors against an important component of fatty acid synthesis common to many infectious organisms. (C) 2011 Elsevier Inc. All rights reserved.
Resumo:
The standard quantum search algorithm lacks a feature, enjoyed by many classical algorithms, of having a fixed-point, i.e. a monotonic convergence towards the solution. Here we present two variations of the quantum search algorithm, which get around this limitation. The first replaces selective inversions in the algorithm by selective phase shifts of $\frac{\pi}{3}$. The second controls the selective inversion operations using two ancilla qubits, and irreversible measurement operations on the ancilla qubits drive the starting state towards the target state. Using $q$ oracle queries, these variations reduce the probability of finding a non-target state from $\epsilon$ to $\epsilon^{2q+1}$, which is asymptotically optimal. Similar ideas can lead to robust quantum algorithms, and provide conceptually new schemes for error correction.
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In this paper we discuss the recent progresses in spectral finite element modeling of complex structures and its application in real-time structural health monitoring system based on sensor-actuator network and near real-time computation of Damage Force Indicator (DFI) vector. A waveguide network formalism is developed by mapping the original variational problem into the variational problem involving product spaces of 1D waveguides. Numerical convergence is studied using a h()-refinement scheme, where is the wavelength of interest. Computational issues towards successful implementation of this method with SHM system are discussed.
Resumo:
The term Structural Health Monitoring has gained wide acceptance in the recent pastas a means to monitor a structure and provide an early warning of an unsafe conditionusing real-time data. Utilization of structurally integrated, distributed sensors tomonitor the health of a structure through accurate interpretation of sensor signals andreal-time data processing can greatly reduce the inspection burden. The rapidimprovement of the Fiber Bragg Grating sensor technology for strain, vibration andacoustic emission measurements in recent times make them a feasible alternatives tothe traditional strain gauges transducers and conventional Piezoelectric sensors usedfor Non Destructive Evaluation (NDE) and Structural Health Monitoring (SHM).Optical fiber-based sensors offers advantages over conventional strain gauges, PVDFfilm and PZT devices in terms of size, ease of embedment, immunity fromelectromagnetic interference(EMI) and potential for multiplexing a number ofsensors. The objective of this paper is to demonstrate the feasibility of Fiber BraggGrating sensor and compare its utility with the conventional strain gauges and PVDFfilm sensors. For this purpose experiments are being carried out in the laboratory on acomposite wing of a mini air vehicle (MAV). In this paper, the results obtained fromthese preliminary experiments are discussed.
Resumo:
In this work, we explore simultaneous design and material selection by posing it as an optimization problem. The underlying principles for our approach are Ashby's material selection procedure and structural optimization. For the simplicity and ease of initial implementation of the general procedure, truss structures under static load are considered in this work in view of maximum stiffness, minimum weight/cost and safety against failure. Along the lines of Ashby's material indices, a new design index is derived for trusses. This helps in choosing the most suitable material for any design of a truss. Using this, both the design space and material database are searched simultaneously using optimization algorithms. The important feature of our approach is that the formulated optimization problem is continuous even though the material selection is an inherently discrete problem.
Resumo:
Relation between X-ray scattering intensities, mean square thermal fluctuations and thermodynamic properties. High temperature X-ray diffraction study of liquid Fe-Ni and Fe-Si alloys using reflection and transmission geometries. Calculation of the structure factor as a function of wave vector. Extrapolation to zero wave vector. Calculation of the concentration-concentration correlation function defined by A. B. Bhatia and D. E. Thorton. Computation of thermodynamic quantities of mixing A G, LlH and LlS for the binary alloys. Comparison with direct thermodynamic measurements reported in the literature.
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We report a Raman study of single crystal pyrochlore Er(2)Ti(2)O(7) as a function of temperature from 12 to 300 K. In addition to the phonons, various photoluminescence (PL) lines of Er(3+) in the visible range are also observed. Our Raman data show an anomalous red-shift of two phonons (one at similar to 200 cm(-1) and another at similar to 520 cm(-1)) upon cooling from room temperature which is attributed to phonon-phonon anharmonic interactions. However, the phonons at similar to 310, 330, and 690 cm(-1) initially show a blue-shift upon cooling from room temperature down to about 130 K, followed by a red-shift, indicating a structural deformation at similar to 130 K. The intensities of the PL bands associated with the transitions between the various levels of the ground state manifold ((4)I(15/2)) and the (2)H(11/2) as well as (4)S(3/2) excited state manifolds of Er(3+) show a change at similar to 130 K. Moreover, the temperature dependence of the peak position of the two PL bands shows a change in their slope (d(omega)/d(T)) at similar to 130 K, thus further strengthening the proposal of a structural deformation. The temperature dependence of the peak positions of the PL bands has been analyzed using the theory of optical dephasing in crystals.