Successful data recovery from oscillation photographs containing strong polycrystalline diffraction rings from an unknown small-molecule contaminant: preliminary structure solution of Salmonella typhimurium pyridoxal kinase (PdxK)

Pyridoxal kinase (PdxK; EC 2.7.1.35) belongs to the phosphotransferase family of enzymes and catalyzes the conversion of the three active forms of vitamin B-6, pyridoxine, pyridoxal and pyridoxamine, to their phosphorylated forms and thereby plays a key role in pyridoxal 5 `-phosphate salvage. In the present study, pyridoxal kinase from Salmonella typhimurium was cloned and overexpressed in Escherichia coli, purified using Ni-NTA affinity chromatography and crystallized. X-ray diffraction data were collected to 2.6 angstrom resolution at 100 K. The crystal belonged to the primitive orthorhombic space group P2(1)2(1)2(1), with unitcell parameters a = 65.11, b = 72.89, c = 107.52 angstrom. The data quality obtained by routine processing was poor owing to the presence of strong diffraction rings caused by a polycrystalline material of an unknown small molecule in all oscillation images. Excluding the reflections close to powder/polycrystalline rings provided data of sufficient quality for structure determination. A preliminary structure solution has been obtained by molecular replacement with the Phaser program in the CCP4 suite using E. coli pyridoxal kinase (PDB entry 2ddm) as the phasing model. Further refinement and analysis of the structure are likely to provide valuable insights into catalysis by pyridoxal kinases.

A DYNAMO MODEL OF MAGNETIC ACTIVITY IN SOLAR-LIKE STARS WITH DIFFERENT ROTATIONAL VELOCITIES

We attempt to provide a quantitative theoretical explanation for the observations that Ca II H/K emission and X-ray emission from solar-like stars increase with decreasing Rossby number (i.e., with faster rotation). Assuming that these emissions are caused by magnetic cycles similar to the sunspot cycle, we construct flux transport dynamo models of 1M(circle dot) stars rotating with different rotation periods. We first compute the differential rotation and the meridional circulation inside these stars from a mean-field hydrodynamics model. Then these are substituted in our dynamo code to produce periodic solutions. We find that the dimensionless amplitude f(m) of the toroidal flux through the star increases with decreasing rotation period. The observational data can be matched if we assume the emissions to go as the power 3-4 of f(m). Assuming that the Babcock-Leighton mechanism saturates with increasing rotation, we can provide an explanation for the observed saturation of emission at low Rossby numbers. The main failure of our model is that it predicts an increase of the magnetic cycle period with increasing rotation rate, which is the opposite of what is found observationally. Much of our calculations are based on the assumption that the magnetic buoyancy makes the magnetic flux tubes rise radially from the bottom of the convection zone. Taking into account the fact that the Coriolis force diverts the magnetic flux tubes to rise parallel to the rotation axis in rapidly rotating stars, the results do not change qualitatively.

Oscillation dynamics of sessile droplets subjected to substrate vibration

Sessile droplets on a vibrating substrate are investigated focusing on axisymmetric oscillations with pinned contact line. Proper orthogonal decomposition is employed to identify the different modes of droplet shape oscillation and quantitatively assess the droplet oscillation and spectral response. We offer the first experimental evidence for the analogy of an oscillating sessile droplet with a non-linear spring mass damper system. The qualitative and quantitative agreement of amplitude response and phase response curves and limit cycles of the model dynamical system with that observed experimentally suggest that the bulk oscillations in the fundamental mode of a sessile droplet can be very well modeled by a Duffing oscillator with a hard spring, especially near the resonance. The red shift of the resonance peak with an increase in the glycerol concentration is clearly evidenced by both the experimental and predicted amplitude response curves. The influence of various operational parameters such as excitation frequency and amplitude and fluid properties on the droplet oscillation characteristics is adequately captured by the model. (C) 2014 Elsevier Ltd. All rights reserved.

Dissimilar friction stir welding between aluminum alloy and magnesium alloy at a low rotational speed

A sound weld was obtained between 2024-T3 Al alloy and AZ31B-O Mg alloy dissimilar metal plates of 5 mm thickness, at a rotational speed of 300 rev min(-1) and at a welding speed of 50 mm min(-1). One of the parameter studied was, the effect of interface offset variation, on the quality and properties of the welded samples and on the thickness of intermetallic layer formed in the welded samples. The intermetallic layer at the midst of the weld volume contains intermetallic compounds Al12Mg17 and Al3Mg2. Highest tensile strength of 106.86 MPa, corresponding tensile joint efficiency of 44.52% and corresponding elongation 1.33% were obtained for the tensile sample, with interface offset of 0.66 mm from zero interface offset in retreating side and with approximate least intermetallic thickness of 1.2 mu m. Dissimilar friction stir welded joint samples had failed completely in brittle fracture mode; the position of tensile fracture was located at the midst of intermetallic layer, which had maximum hardness and minimum ductility. The nano hardness values fluctuate in the weld nugget owing to dynamic recrystallization of alloy materials and formation of brittle intermetallic compounds of alloy materials in the weld nugget; maximum hardness of 10.74 GPa occurred for the sample with least intermetallic thickness of 1.2 mu m. (C) 2014 Elsevier B.V. All rights reserved.

Rotational spectra of propargyl alcohol dimer: A dimer bound with three different types of hydrogen bonds

Pure rotational spectra of the propargyl alcohol dimer and its three deuterium isotopologues have been observed in the 4 to 13 GHz range using a pulsed-nozzle Fourier transform microwave spectrometer. For the parent dimer, a total of 51 transitions could be observed and fitted within experimental uncertainty. For two mono-substituted and one bi-substituted deuterium isotopologues, a total of 14, 17, and 19 transitions were observed, respectively. The observed rotational constants for the parent dimer A = 2321.8335(4) MHz, B = 1150.4774(2) MHz, and C = 1124.8898(2) MHz] are close to those of the most stable structure predicted by ab initio calculations. Spectra of the three deuterated isotopologues and Kraitchman analysis positively confirm this structure. Geometrical parameters and ``Atoms in Molecules'' analysis on the observed structure reveal that the two propargyl alcohol units in the dimer are bound by three different types of hydrogen bonds: O-H center dot center dot center dot O, O-H center dot center dot center dot pi, and C-H center dot center dot center dot pi. To the best of our knowledge, propargyl alcohol seems to be the smallest molecule forming a homodimer with three different points of contact. (C) 2014 AIP Publishing LLC.

Interpreting the upper level structure of the Madden-Julian oscillation

The nonlinear response of a spherical shallow water model to an imposed heat source in the presence of realistic zonal mean zonal winds is investigated numerically. The solutions exhibit elongated, meridionally tilted ridges and troughs indicative of a poleward dispersion of wave activity. As the speed of the jets is increased, the equatorial Kelvin wave is unaffected but the global Rossby wave train coalesces to form a compact, amplified quadrupole structure that bears a striking resemblance to the observed upper level structure of the Madden-Julian oscillation. In the presence of strong subtropical westerly jets, the advection of planetary vorticity by the meridional flow and relative vorticity by the zonally averaged background flow conspire to create the distinctive quadrupole configuration of flanking Rossby waves.

The physics of ENSO-monsoon connection

The physical mechanism through which Ei-Nino and Southern Oscillation (ENSO) tends to produce deficient precipitation over Indian continent is investigated using both observations as well as a general circulation model. Both analysis of observations and atmospheric general circulation model (AGCM) study show that the planetary scale response associated with ENSO primarily influences the equatorial Indian Ocean region. Through this interaction it tends to favour the equatorial heat source, enhance precipitation over the equatorial Indian Ocean and indirectly cause a decrease in continental precipitation through induced subsidence. This situation is further complicated by the fact the regional tropospheric quasi biennial oscillation (QBO) has a bimodal structure over this region with large amplitude over the Indian continent. While the ENSO response has a quasi-four year periodicity and tends peak during beginning of the calendar year, the QBO mode tends to peak during northern summer. Thus, the QBO mode exerts a stronger influence on the interannual variability of the monsoon. The strength of the Indian monsoon in a given year depends on the combined effect of the ENSO and the QBO mode. Sines the two oscillations have disparate time scales, exact phase information of the two modes during northern summer is important in determining the Indian summer monsoon. The physical mechanism of the interannual variations of the Indian monsoon precipitation associated with ENSO presented here is similar to the physical process that cause intraseasonal 'active', 'break' oscillations of the monsoon.

Universality in the fast orientational relaxation near isotropic-nematic transition

Detailed molecular dynamics simulations of Lennard-Jones ellipsoids have been carried out to investigate the emergence of criticality in the single-particle orientational relaxation near the isotropic-nematic (IN) phase transition. The simulations show a sudden appearance of a power-law behavior in the decay of the second-rank orientational relaxation as the IN transition is approached. The simulated value of the power-law exponent is 0.56, which is larger than the mean-field value (0.5) but less than the observed value (0.63) and may be due to the finite size of the simulated system. The decay of the first-rank orientational time correlation function, on the other hand, is nearly exponential but its decay becomes very slow near the isotropic-nematic transition, The zero-frequency rotational friction, calculated from the simulated angular Velocity correlation function, shows a marked increase near the IN transition.

Hydroclimatic influence of large-scale circulation on the variability of reservoir inflow

In this study, the nature of basin-scale hydroclimatic association for Indian subcontinent is investigated. It is found that, the large-scale circulation information from Indian Ocean is also equally important in addition to the El Nino-Southern Oscillation (ENSO), owing to the geographical location of Indian subcontinent. The hydroclimatic association of the variation of monsoon inflow into the Hirakud reservoir in India is investigated using ENSO and EQUatorial INdian Ocean Oscillation (EQUINOO, the atmospheric part of Indian Ocean Dipole mode) as the large-scale circulation information from tropical Pacific Ocean and Indian Ocean regions respectively. Individual associations of ENSO & EQUINOO indices with inflow into Hirakud reservoir are also assessed and found to be weak. However, the association of inflows into Hirakud reservoir with the composite index (CI) of ENSO and EQUINOO is quite strong. Thus, the large-scale circulation information from Indian Ocean is also important apart form the ENSO. The potential of the combined information of ENSO and EQUINOO for predicting the inflows during monsoon is also investigated with promising results. The results of this study will be helpful to water resources managers due to fact that the nature of monsoon inflow is becoming available as an early prediction.

A frame-invariant scheme for the geometrically exact beam using rotation vector parametrization

While frame-invariant solutions for arbitrarily large rotational deformations have been reported through the orthogonal matrix parametrization, derivation of such solutions purely through a rotation vector parametrization, which uses only three parameters and provides a parsimonious storage of rotations, is novel and constitutes the subject of this paper. In particular, we employ interpolations of relative rotations and a new rotation vector update for a strain-objective finite element formulation in the material framework. We show that the update provides either the desired rotation vector or its complement. This rules out an additive interpolation of total rotation vectors at the nodes. Hence, interpolations of relative rotation vectors are used. Through numerical examples, we show that combining the proposed update with interpolations of relative rotations yields frame-invariant and path-independent numerical solutions. Advantages of the present approach vis-a-vis the updated Lagrangian formulation are also analyzed.

Higher-Order Nonlinearity In Accretion Disks: Quasi-Periodic Oscillations Of Black Hole And Neutron Star Sources And Their Spin

We propose a unified model to explain Quasi-Periodic Oscillation (QPO), particularly of high frequency, observed from black hole and neutron star systems globally. We consider accreting systems to be damped harmonic oscillators exhibiting epicyclic oscillations with higher-order nonlinear resonance to explain QPO. The resonance is expected to be driven by the disturbance from the compact object at its spin frequency. The model explains various properties parallelly for both types of the compact object. It describes QPOs successfully for ten different compact sources. Based on this, we predict the spin frequency of the neutron star Sco X-1 and specific angular momentum of black holes GRO J1655–40, XTE J1550–564, H1743–322, and GRS 1915+105.

A Jacobian-Based Algorithm for Planning Attitude Maneuvers Using Forward and Reverse Rotations

Algorithms for planning quasistatic attitude maneuvers based on the Jacobian of the forward kinematic mapping of fully-reversed (FR) sequences of rotations are proposed in this paper. An FR sequence of rotations is a series of finite rotations that consists of initial rotations about the axes of a body-fixed coordinate frame and subsequent rotations that undo these initial rotations. Unlike the Jacobian of conventional systems such as a robot manipulator, the Jacobian of the system manipulated through FR rotations is a null matrix at the identity, which leads to a total breakdown of the traditional Jacobian formulation. Therefore, the Jacobian algorithm is reformulated and implemented so as to synthesize an FR sequence for a desired rotational displacement. The Jacobian-based algorithm presented in this paper identifies particular six-rotation FR sequences that synthesize desired orientations. We developed the single-step and the multiple-step Jacobian methods to accomplish a given task using six-rotation FR sequences. The single-step Jacobian method identifies a specific FR sequence for a given desired orientation and the multiple-step Jacobian algorithm synthesizes physically feasible FR rotations on an optimal path. A comparison with existing algorithms verifies the fast convergence ability of the Jacobian-based algorithm. Unlike closed-form solutions to the inverse kinematics problem, the Jacobian-based algorithm determines the most efficient FR sequence that yields a desired rotational displacement through a simple and inexpensive numerical calculation. The procedure presented here is useful for those motion planning problems wherein the Jacobian is singular or null.

Intercellular Communication in the Multicellular Stage of Dictyostelium-Discoideum

The aim of the present study was to draw inferences regarding the properties of single cells responsible for co-operative behaviour in the slug of the soil amoeba Dictyostelium discoideum. The slug is an integrated multicellular mass formed by the aggregation of starved cells. The amoebae comprising the slug differentiate according to their spatial locations relative to one another, implying that, as in the case of other regulative embryos, they must be in mutual communication. We have previously shown that one manifestation of this communication is the time taken for the anteriormost fragment of the slug, the tip, to regenerate from slugs which have been rendered tipless by amputation. We present results of tip-regeneration experiments performed on genetically mosaic slugs. By comparing the mosaics with their component pure genotypes, we were able to discriminate between a set of otherwise equally plausible modes of intercellular signalling. Neither a'pacemaker' model, in which the overall rate of tip regeneration is determined by the cell with the highest frequency of autonomous oscillation, nor an 'independent-particle' model, in which the rate of regeneration is the arithmetical average of independent cell-dependent rates, is in quantitative accord with our findings. Our results are best explained by a form of signalling which operates by means of cell-to-cell relay. Therefore intercellular communication Seems to be essential for tip regeneration.

A comparison of the molecular orbital (ab initio, CNDO and EHT) methods applied to the conformational study of thiocarbonohydrazide in its basic and diprotonated forms

Conformational preferences of thiocarbonohydrazide (H2NNHCSNHNH2) in its basic and N,N′-diprotonated forms are examined by calculating the barrier to internal rotation around the C---N bonds, using the theoretical LCAO—MO (ab initio and semiempirical CNDO and EHT) methods. The calculated and experimental results are compared with each other and also with values for N,N′-dimethylthiourea which is isoelectronic with thiocarbonohydrazide. The suitability of these methods for studying rotational isomerism seems suspect when lone pair interactions are present.