Catalytic pathway, substrate binding and stability in SAICAR synthetase: A structure and molecular dynamics study

The de novo purine biosynthesis is one of the highly conserved pathways among all organisms and is essential for the cell viability. A clear understanding of the enzymes in this pathway would pave way for the development of antimicrobial and anticancer drugs. Phosphoribosylaminoimidazole-succinocar boxamide (SAICAR) synthetase is one of the enzymes in this pathway that catalyzes ATP dependent ligation of carboxyaminoimidazole ribotide (CAIR) with L-aspartate (ASP). Here, we describe eight crystal structures of this enzyme, in C222(1) and H3 space groups, bound to various substrates and substrate mimics from a hyperthermophilic archaea Pyrococcus horikoshii along with molecular dynamics simulations of the structures with substrates. Complexes exhibit minimal deviation from its apo structure. The CAIR binding site displays a preference for pyrimidine nucleotides. In the ADP.TMP-ASP complex, the ASP binds at a position equivalent to that found in Saccharomyces cerevisiae structure (PDB: 2CNU) and thus, clears the ambiguity regarding ASP's position. A possible mode for the inhibition of the enzyme by CTP and UTP, observed earlier in the yeast enzyme, is clearly illustrated in the structures bound to CMP and UMP. The ADP.Mg2+.PO4.CD/MP complex having a phosphate ion between the ATP and CAIR sites strengthens one of the two probable pathways (proposed in Escherichia coli study) of catalytic mechanism and suggests the possibility of a phosphorylation taking place before the ASP's attack on CAIR. Molecular dynamic simulations of this enzyme along with its substrates at 90 degrees C reveal the relative strengths of substrate binding, possible antagonism and the role of Mg2+ ions. (C) 2015 Elsevier Inc. All rights reserved.

Activity-travel behaviour of non-workers from Bangalore City in India

This paper presents exploratory and statistical analyses of the activity-travel behaviour of non-workers in Bangalore city in India. The study summarises the socio-demographic characteristics as well as the activity-travel behaviour of non-workers using a primary activity-travel survey data collected by the authors. Where possible, the research also compares the analysis findings with the case studies on activity-travel behaviour of non-workers, carried out in developed and developing countries. This gives an opportunity to understand the differences/similarities in the activity-travel behaviour of non-workers across diverse socio-cultural settings. The preliminary exploratory analysis shed light on the differences in activity participation, trip chaining, time-of-day preference for trip departure, and mode use behaviour of non-workers in Bangalore city. Statistical models were developed for investigating the effects of individual and household socio-demographics, land use parameters, and travel context attributes on activity participation, trip chaining, time-of-day choice, and mode choice decisions of non-workers. A few important results of the analysis are the influence of viewing television at home on out-of-home activity participation and trip-chaining behaviour, and the impact of in-home maintenance activity duration on time-of-day choice. Further, based on the findings of the initial analyses, an attempt has been made in this study to develop an integrated model that links time allocation, time-of-day choice, and trip chaining behaviour of non-workers. The study also discusses the implications of the research findings for transportation planning and policy for Bangalore city. (C) 2015 Elsevier Ltd. All rights reserved.

Global response sensitivity analysis of uncertain structures

The problem of characterizing global sensitivity indices of structural response when system uncertainties are represented using probabilistic and (or) non-probabilistic modeling frameworks (which include intervals, convex functions, and fuzzy variables) is considered. These indices are characterized in terms of distance measures between a fiducial model in which uncertainties in all the pertinent variables are taken into account and a family of hypothetical models in which uncertainty in one or more selected variables are suppressed. The distance measures considered include various probability distance measures (Hellinger,l(2), and the Kantorovich metrics, and the Kullback-Leibler divergence) and Hausdorff distance measure as applied to intervals and fuzzy variables. Illustrations include studies on an uncertainly parametered building frame carrying uncertain loads. (C) 2015 Elsevier Ltd. All rights reserved.

Origin of giant dielectric constant and conductivity behavior in Zn1-xMgxO (0 <= x <= 0.1) ceramics

Zn1-xMgxO ( <= x <= 0.1) ceramics were fabricated by conventional solid-state reaction of co-precipitated zinc oxide and magnesium hydroxide nanoparticles. Structural and morphological properties of the fabricated ceramics were studied using X-ray diffraction and scanning electron microscopic analysis. The dielectric measurements of the ceramics were carried out as a function of frequency and temperature respectively. Interestingly, Mg doped ZnO (MZO) samples exhibited colossal dielectric response (similar to 1 x 10(4) at 1 kHz) with Debye like relaxation. The detailed dielectric studies and thermal analyses showed that the unusual dielectric response of the samples were originated from the defected grain and grain boundary (GB) conductivity relaxations due to the absorbed atmospheric water vapor (moisture). Impedance spectroscopy was employed to determine the defected grain and GB resistances, capacitances and which supported Maxwell-Wagner type relaxation phenomena. (C) 2015 Elsevier Ltd. All rights reserved.

Photometric metallicity map of the Large Magellanic Cloud

We have estimated a metallicity map of the Large Magellanic Cloud (LMC) using the Magellanic Cloud Photometric Survey (MCPS) and Optical Gravitational Lensing Experiment (OGLE III) photometric data. This is a first of its kind map of metallicity up to a radius of 4 degrees-5 degrees, derived using photometric data and calibrated using spectroscopic data of Red Giant Branch (RGB) stars. We identify the RGB in the V, (V - I) colour-magnitude diagrams of small subregions of varying sizes in both data sets. We use the slope of the RGB as an indicator of the average metallicity of a subregion, and calibrate the RGB slope to metallicity using spectroscopic data for field and cluster red giants in selected subregions. The average metallicity of the LMC is found to be Fe/H] = -0.37 dex (sigmaFe/H] = 0.12) from MCPS data, and Fe/H] = -0.39 dex (sigmaFe/H] = 0.10) from OGLE III data. The bar is found to be the most metal-rich region of the LMC. Both the data sets suggest a shallow radial metallicity gradient up to a radius of 4 kpc (-0.049 +/- 0.002 dex kpc(-1) to -0.066 +/- 0.006 dex kpc(-1)). Subregions in which the mean metallicity differs from the surrounding areas do not appear to correlate with previously known features; spectroscopic studies are required in order to assess their physical significance.

Tracking the migration of the Indian continent using the carbonate clumped isotope technique on Phanerozoic soil carbonates

Approximately 140 million years ago, the Indian plate separated from Gondwana and migrated by almost 90 degrees latitude to its current location, forming the Himalayan-Tibetan system. Large discrepancies exist in the rate of migration of Indian plate during Phanerozoic. Here we describe a new approach to paleo-latitudinal reconstruction based on simultaneous determination of carbonate formation temperature and delta O-18 of soil carbonates, constrained by the abundances of C-13-O-18 bonds in palaeosol carbonates. Assuming that the palaeosol carbonates have a strong relationship with the composition of the meteoric water, delta O-18 carbonate of palaeosol can constrain paleo-latitudinal position. Weighted mean annual rainfall delta O-18 water values measured at several stations across the southern latitudes are used to derive a polynomial equation: delta(18)Ow = -0.006 x (LAT)(2) - 0.294 x (LAT) - 5.29 which is used for latitudinal reconstruction. We use this approach to show the northward migration of the Indian plate from 46.8 +/- 5.8 degrees S during the Permian (269 M. y.) to 30 +/- 11 degrees S during the Triassic (248 M. y.), 14.7 +/- 8.7 degrees S during the early Cretaceous (135 M. y.), and 28 +/- 8.8 degrees S during the late Cretaceous ( 68 M. y.). Soil carbonate delta O-18 provides an alternative method for tracing the latitudinal position of Indian plate in the past and the estimates are consistent with the paleo-magnetic records which document the position of Indian plate prior to 135 +/- 3 M. y.

Tight triangulations of closed 3-manifolds

A triangulation of a closed 2-manifold is tight with respect to a field of characteristic two if and only if it is neighbourly; and it is tight with respect to a field of odd characteristic if and only if it is neighbourly and orientable. No such characterization of tightness was previously known for higher dimensional manifolds. In this paper, we prove that a triangulation of a closed 3-manifold is tight with respect to a field of odd characteristic if and only if it is neighbourly, orientable and stacked. In consequence, the Kuhnel-Lutz conjecture is valid in dimension three for fields of odd characteristic. Next let F be a field of characteristic two. It is known that, in this case, any neighbourly and stacked triangulation of a closed 3-manifold is F-tight. For closed, triangulated 3-manifolds with at most 71 vertices or with first Betti number at most 188, we show that the converse is true. But the possibility of the existence of an F-tight, non-stacked triangulation on a larger number of vertices remains open. We prove the following upper bound theorem on such triangulations. If an F-tight triangulation of a closed 3-manifold has n vertices and first Betti number beta(1), then (n - 4) (617n - 3861) <= 15444 beta(1). Equality holds here if and only if all the vertex links of the triangulation are connected sums of boundary complexes of icosahedra. (C) 2015 Elsevier Ltd. All rights reserved.