S center dot center dot center dot O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide

Experimental charge density analysis combined with the quantum crystallographic technique of X-ray wavefunction refinement (XWR) provides quantitative insights into the intra-and intermolecular interactions formed by acetazolamide, a diuretic drug. Firstly, the analysis of charge density topology at the intermolecular level shows the presence of exceptionally strong interaction motifs such as a DDAA-AADD (D-donor, A-acceptor) type quadruple hydrogen bond motif and a sulfonamide dimer synthon. The nature and strength of intra-molecular S center dot center dot center dot O chalcogen bonding have been characterized using descriptors from the multipole model (MM) and XWR. Although pure geometrical criteria suggest the possibility of two intra-molecular S center dot center dot center dot O chalcogen bonded ring motifs, only one of them satisfies the ``orbital geometry'' so as to exhibit an interaction in terms of an electron density bond path and a bond critical point. The presence of `s-holes' on the sulfur atom leading to the S center dot center dot center dot O chalcogen bond has been visualized on the electrostatic potential surface and Laplacian isosurfaces close to the `reactive surface'. The electron localizability indicator (ELI) and Roby bond orders derived from the `experimental wave function' provide insights into the nature of S center dot center dot center dot O chalcogen bonding.

An Open-End winding IM drive with Multilevel 12-sided Polygonal Vectors with Symmetric Triangles

Multilevel inverters with hexagonal voltage space vector structures have improved performance of induction motor drives compared to that of the two level inverters. Further reduction in the torque ripple on the motor shaft is possible by using multilevel dodecagonal (12-sided polygon) voltage space vector structures. The advantages of dodecagonal voltage space vector based PWM techniques are the complete elimination of fifth and seventh harmonics in phase voltages for the full modulation range and the extension of linear modulation range. This paper proposes an inverter circuit topology capable of generating multilevel dodecagonal voltage space vectors with symmetric triangles, by cascading two asymmetric three level inverters with isolated H-Bridges. This is made possible by proper selection of DC link voltages and the selection of resultant switching states for the inverters. In this paper, a simple PWM timing calculation method is proposed. Experimental results have also been presented in this paper to validate the proposed concept.

NON-DIMENSIONAL KINETOELASTOSTATIC MAPS FOR COMPLIANT MECHANISMS

How do we assess the capability of a compliant mechanism of given topology and shape? The kinetoelastostatic maps proposed in this paper help answer this question. These maps are drawn in 2D using two non-dimensional quantities, one capturing the nonlinear static response and the other the geometry, material, and applied forces. Geometrically nonlinear finite element analysis is used to create the maps for compliant mechanisms consisting of slender beams. In addition to the topology and shape, the overall proportions and the proportions of the cross-sections of the beam segments are kept fixed for a map. The finite region of the map is parameterized using a non-dimensional quantity defined as the slenderness ratio. The shape and size of the map and the parameterized curves inside it indicate the complete kinetoelastostatic capability of the corresponding compliant mechanism of given topology, shape, and fixed proportions. Static responses considered in this paper include input/output displacement, geometric amplification, mechanical advantage, maximum stress, etc. The maps can be used to compare mechanisms, to choose a suitable mechanism for an application, or re-design as may be needed. The usefulness of the non-dimensional maps is presented with multiple applications of different variety. Non-dimensional portrayal of snap-through mechanisms is one such example. The effect of the shape of the cross-section of the beam segments and the role of different segments in the mechanism as well as extension to 3D compliant mechanisms, the cases of multiple inputs and outputs, and moment loads are also explained. The effects of disproportionate changes on the maps are also analyzed.

Peptide delta-Turn: Literature Survey and Recent Progress

Among the various types of a-peptide folding motifs, delta-turn, which requires a central cis-amide disposition, has been one of the least extensively investigated. In particular, this main-chain reversal topology has been studied in-depth neither in linear/cyclic peptides nor in proteins. This Minireview article assembles and critically analyzes relevant data from a literature survey on the d-turn conformation in those compounds. Unpublished results from recent conformational energy calculations and a preliminary solution-state analysis on a small model peptide, currently ongoing in our laboratories, are also briefly outlined.

Active Power Decoupling with Reduced Converter Stress for Single-Phase Power Conversion and Interfacing

Single-phase DC/AC power electronic converters suffer from pulsating power at double the line frequency. The commonest practice to handle the issue is to provide a huge electrolytic capacitor for smoothening out the ripple. But, the electrolytic capacitors having short end of lifetimes limit the overall lifetime of the converter. Another way of handling the ripple power is by active power decoupling (APD) using the storage devices and a set of semiconductor switches. Here, a novel topology has been proposed implementing APD. The topology claims the benefit of 1) reduced stress on converter switches 2) using smaller capacitance value thus alleviating use of electrolytic capacitor in turn improving the lifetime of the converter. The circuit consists of a third leg, a storage capacitor and a storage inductor. The analysis and the simulation results are shown to prove the effectiveness of the topology.

In-plane effective shear modulus of generalized circular honeycomb structures and bundled tubes in a diamond array structure

Use of circular hexagonal honeycomb structures and tube assemblies in energy absorption systems has attracted a large number of literature on their characterization under crushing and impact loads. Notwithstanding these, effective shear moduli (G*) required for complete transverse elastic characterization and in analyses of hierarchical structures have received scant attention. In an attempt to fill this void, the present study undertakes to evaluate G* of a generalized circular honeycomb structures and tube assemblies in a diamond array structure (DAS) with no restriction on their thickness. These structures present a potential to realize a spectrum of moduli with minimal modifications, a point of relevance for manufactures and designers. To evaluate G* in this paper, models based on technical theories - thin ring theory and curved beam theory - and rigorous theory of elasticity are investigated and corroborated with FEA employing contact elements. Technical theories which give a good match for thin HCS offer compact expressions for moduli which can be harvested to study sensitivity of moduli on topology. On the other hand, elasticity model offers a very good match over a large range of thickness along with exact analysis of stresses by employing computationally efficient expressions. (C) 2015 Elsevier Ltd. All rights reserved.

Intertwined vorticity and elastodynamics in flapping wing propulsion

We performed numerical experiments on a one-dimensional elastic solid oscillating in a two-dimensional viscous incompressible fluid with the intent of discerning the interplay of vorticity and elastodynamics in flapping wing propulsion. Perhaps for the first time, we have established the role of foil deflection topology and its influence on vorticity generation, through spatially and temporally evolving foil slope and curvature. Though the frequency of oscillation of the foil has a definite role, it is the phase relation between foil slope and pressure that determines thrust or drag. Similarly, the phase difference between flapping velocity, and pressure and inertial forces, determine the power input to the foil, and in turn drives propulsive efficiency. At low frequencies of oscillation, the sympathetic slope and curvature of deformation of the foil allow generation of leading-edge vortices that do not separate; they cause substantial rise in pressure between the leading edge and mid-chord. The circulatory component of pressure is determined primarily by the leading-edge vortex and therefore thrust too is predominantly circulatory in origin at low frequencies. In the intermediate and high-frequency range, thrust and drag on the foil spatially alternate and non-circulatory forces dominate over circulatory and viscous forces. For the mass ratios we simulated, thrust due to flapping varies quadratically as a function of Strouhal number or trailing-edge flapping velocity; further, the trailing edge flapping velocities peak at the same set of frequencies where the thrust is also a maximum. Propulsive efficiency, on the other hand, is roughly a mirror image of the thrust variation with respect to Strouhal number. Given that most instances of flapping propulsion in nature are primarily through distributed muscular actuation that enables precise control of deformation shape, leading to high thrust and efficiency, the results presented here are pointers towards understanding some of the mechanisms that drive thrust and propulsive efficiency.

Lifshitz transition and modulation of electronic and transport properties of bilayer graphene by sliding and applied normal compressive strain

Using density functional theory (DFT) we investigate the changes in electronic and transport properties of graphene bilayer caused by sliding one of the layers. Change in stacking pattern breaks the lattice symmetry, which results in Lifshitz transition together with the modulation of the electronic structure. Going from AA to AB stacking by sliding along armchair direction leads to a drastic transition in electronic structure from linear to parabolic dispersion. Our transport calculations show a significant change in the overall transmission value for large sliding distances along zigzag direction. The increase in interlayer coupling with normal compressive strain increases the overlapping of conduction and valence band, which leads to further shift in the Dirac points and an enhancement in the Lifshitz transition. The ability to tune the topology of band structure by sliding and/or applying normal compressive strain will open doors for controlled tuning of many physical phenomenon such as Landau levels and quantum Hall effect in graphene. (C) 2015 Elsevier Ltd. All rights reserved.

Transitions and blowoff of unconfined non-premixed swirling flame

The present experimental work reports the first observations of primary and secondary transitions in the time-averaged flame topology in a non-premixed swirling flame as the geometric swirl number S-G (a non dimensional number used to quantify the intensity of imparted swirl) is varied from a magnitude of zero till flame blowout. First observations of two transition types viz. primary and secondary transitions are reported. The primary transition represents a transformation from yellow straight jet flame (at S-G = 0) to lifted flame with blue base and finally to swirling seated (burner attached) yellow flame. Time-averaged streamline plot obtained from 2D PIV in mid-longitudinal plane shows a recirculation zone (RZ) at the immediate vicinity of burner exit. The lifted flame is stabilized along the vortex core of this RZ. Further, when S-G similar to 1.4-3, the first occurrence of vortex breakdown (VB) induced internal recirculation zone (IRZ) is witnessed. The flame now stabilizes at the upstream stagnation point of the VB-IRZ, which is attached to the burner lip. The secondary transition represents a transformation from a swirling seated flame to swirling flame with a conical tailpiece and finally to a highly-swirled near blowout oxidizer-rich flame. This transition is understood to be the result of transition in vortex breakdown modes of the swirling flow field from dual-ring VB bubble to central toroidal recirculation zone (CTRZ). The physics of transition is described on the basis of modified Rossby number (Ro(m)). Finally, when the swirl intensity is very high i.e. SG similar to 10, the flame blows out due to excessive straining and due to entrainment of large amount of oxidizer due to partial premixing. The present investigation involving changes in flame topology is immensely important because any change in global flame structure causes oscillatory heat release that can couple with dynamic pressure and velocity fluctuations leading to unsteady combustion. In this light, understanding mechanisms of flame stabilization is essential to tackle the problem of thermo-acoustic instability. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Pressure-induced phase transition in Bi2Se3 at 3 GPa: electronic topological transition or not?

In recent years, a low pressure transition around P similar to 3 GPa exhibited by the A(2)B(3)-type 3D topological insulators is attributed to an electronic topological transition (ETT) for which there is no direct evidence either from theory or experiments. We address this phase transition and other transitions at higher pressure in bismuth selenide (Bi2Se3) using Raman spectroscopy at pressure up to 26.2 GPa. We see clear Raman signatures of an isostructural phase transition at P similar to 2.4 GPa followed by structural transitions at similar to 10 GPa and 16 GPa. First-principles calculations reveal anomalously sharp changes in the structural parameters like the internal angle of the rhombohedral unit cell with a minimum in the c/a ratio near P similar to 3 GPa. While our calculations reveal the associated anomalies in vibrational frequencies and electronic bandgap, the calculated Z(2) invariant and Dirac conical surface electronic structure remain unchanged, showing that there is no change in the electronic topology at the lowest pressure transition.

Folding of Protein L with Implications for Collapse in the Denatured State Ensemble

A fundamental question in protein folding is whether the coil to globule collapse transition occurs during the initial stages of folding (burst phase) or simultaneously with the protein folding transition. Single molecule fluorescence resonance energy transfer (FRET) and small-angle X-ray scattering (SAXS) experiments disagree on whether Protein L collapse transition occurs during the burst phase of folding. We study Protein L folding using a coarse-grained model and molecular dynamics simulations. The collapse transition in Protein L is found to be concomitant with the folding transition. In the burst phase of folding, we find that FRET experiments overestimate radius of gyration, R-g, of the protein due to the application of Gaussian polymer chain end-to-end distribution to extract R-g from the FRET efficiency. FRET experiments estimate approximate to 6 angstrom decrease in R-g when the actual decrease is approximate to 3 angstrom on guanidinium chloride denaturant dilution from 7.5 to 1 M, thereby suggesting pronounced compaction in the protein dimensions in the burst phase. The approximate to 3 angstrom decrease is close to the statistical uncertainties of the R-g data measured from SAXS experiments, which suggest no compaction, leading to a disagreement with the FRET experiments. The transition-state ensemble (TSE) structures in Protein L folding are globular and extensive in agreement with the Psi-analysis experiments. The results support the hypothesis that the TSE of single domain proteins depends on protein topology and is not stabilized by local interactions alone.

Autoregulation of topoisomerase I expression by supercoiling sensitive transcription

The opposing catalytic activities of topoisomerase I (TopoI/relaxase) and DNA gyrase (supercoiling enzyme) ensure homeostatic maintenance of bacterial chromosome supercoiling. Earlier studies in Es-cherichia coli suggested that the alteration in DNA supercoiling affects the DNA gyrase and TopoI expression. Although, the role of DNA elements around the promoters were proposed in regulation of gyrase, the molecular mechanism of supercoiling mediated control of TopoI expression is not yet understood. Here, we describe the regulation of TopoI expression from Mycobacterium tuberculosis and Mycobac-terium smegmatis by a mechanism termed Supercoiling Sensitive Transcription (SST). In both the organisms, topoI promoter(s) exhibited reduced activity in response to chromosome relaxation suggesting that SST is intrinsic to topoI promoter(s). We elucidate the role of promoter architecture and high transcriptional activity of upstream genes in topoI regulation. Analysis of the promoter(s) revealed the presence of suboptimal spacing between the -35 and -10 elements, rendering them supercoiling sensitive. Accordingly, upon chromosome relaxation, RNA polymerase occupancy was decreased on the topoI promoter region implicating the role of DNA topology in SST of topoI. We propose that negative supercoiling induced DNA twisting/writhing align the -35 and -10 elements to facilitate the optimal transcription of topoI.

Evolution induced catastrophe in a nonlinear dynamical model of material failure

In order to study the failure of disordered materials, the ensemble evolution of a nonlinear chain model was examined by using a stochastic slice sampling method. The following results were obtained. (1) Sample-specific behavior, i.e. evolutions are different from sample to sample in some cases under the same macroscopic conditions, is observed for various load-sharing rules except in the globally mean field theory. The evolution according to the cluster load-sharing rule, which reflects the interaction between broken clusters, cannot be predicted by a simple criterion from the initial damage pattern and even then is most complicated. (2) A binary failure probability, its transitional region, where globally stable (GS) modes and evolution-induced catastrophic (EIC) modes coexist, and the corresponding scaling laws are fundamental to the failure. There is a sensitive zone in the vicinity of the boundary between the GS and EIC regions in phase space, where a slight stochastic increment in damage can trigger a radical transition from GS to EIC. (3) The distribution of strength is obtained from the binary failure probability. This, like sample-specificity, originates from a trans-scale sensitivity linking meso-scopic and macroscopic phenomena. (4) Strong fluctuations in stress distribution different from that of GS modes may be assumed as a precursor of evolution-induced catastrophe (EIC).

Methods for enhanced electrical transduction and characterization of micromechanical resonators

This paper details the design and enhanced electrical transduction of a bulk acoustic mode resonator fabricated in a commercial foundry MEMS process utilizing 2.5 μm gaps. The I-V characteristics of electrically addressed silicon resonators are often dominated by capacitive parasitics, inherent to hybrid technologies. This paper benchmarks a variety of drive and detection principles for electrostatically driven square-extensional mode resonators operating in air via analytical models accompanied by measurements of fabricated devices with the primary aim of enhancing the ratio of the motional to feedthrough current at nominal operating voltages. In view of ultimately enhancing the motional to feedthrough current ratio, a new detection technique that combines second harmonic capacitive actuation and piezoresistive detection is presented herein. This new method is shown to outperform previously reported methods utilizing voltages as low as ±3 V in air, providing a promising solution for low voltage CMOS-MEMS integration. To elucidate the basis of this improvement in signal output from measured devices, an approximate analytical model for piezoresistive sensing specific to the resonator topology reported here is also developed and presented. © 2010 Elsevier B.V. All rights reserved.

Pattern Recognition With Weighted Complex Networks

In this paper we introduce a weighted complex networks model to investigate and recognize structures of patterns. The regular treating in pattern recognition models is to describe each pattern as a high-dimensional vector which however is insufficient to express the structural information. Thus, a number of methods are developed to extract the structural information, such as different feature extraction algorithms used in pre-processing steps, or the local receptive fields in convolutional networks. In our model, each pattern is attributed to a weighted complex network, whose topology represents the structure of that pattern. Based upon the training samples, we get several prototypal complex networks which could stand for the general structural characteristics of patterns in different categories. We use these prototypal networks to recognize the unknown patterns. It is an attempt to use complex networks in pattern recognition, and our result shows the potential for real-world pattern recognition. A spatial parameter is introduced to get the optimal recognition accuracy, and it remains constant insensitive to the amount of training samples. We have discussed the interesting properties of the prototypal networks. An approximate linear relation is found between the strength and color of vertexes, in which we could compare the structural difference between each category. We have visualized these prototypal networks to show that their topology indeed represents the common characteristics of patterns. We have also shown that the asymmetric strength distribution in these prototypal networks brings high robustness for recognition. Our study may cast a light on understanding the mechanism of the biologic neuronal systems in object recognition as well.