The extraordinary mid-infrared spectral properties of FeLoBAL Quasars

We present mid-infrared spectra of six FeLoBAL QSOs at 1<z<1.8, taken with the Spitzer space telescope. The spectra span a range of shapes, from hot dust dominated AGN with silicate emission at 9.7 microns, to moderately obscured starbursts with strong Polycyclic Aromatic Hydrocarbon (PAH) emission. The spectrum of one object, SDSS 1214-0001, shows the most prominent PAHs yet seen in any QSO at any redshift, implying that the starburst dominates the mid-IR emission with an associated star formation rate of order 2700 solar masses per year. With the caveats that our sample is small and not robustly selected, we combine our mid-IR spectral diagnostics with previous observations to propose that FeLoBAL QSOs are at least largely comprised of systems in which (a) a merger driven starburst is ending, (b) a luminous AGN is in the last stages of burning through its surrounding dust, and (c) which we may be viewing over a restricted line of sight range.Comment: ApJ, accepte

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

An Evolutionary Paradigm for Dusty Active Galaxies at Low Redshift

We apply methods from Bayesian inferencing and graph theory to a dataset of 102 mid-infrared spectra, and archival data from the optical to the millimeter, to construct an evolutionary paradigm for z<0.4 infrared-luminous galaxies (ULIRGs). We propose that the ULIRG lifecycle consists of three phases. The first phase lasts from the initial encounter until approximately coalescence. It is characterized by homogeneous mid-IR spectral shapes, and IR emission mainly from star formation, with a contribution from an AGN in some cases. At the end of this phase, a ULIRG enters one of two evolutionary paths depending on the dynamics of the merger, the available quantities of gas, and the masses of the black holes in the progenitors. On one branch, the contributions from the starburst and the AGN to the total IR luminosity decline and increase respectively. The IR spectral shapes are heterogeneous, likely due to feedback from AGN-driven winds. Some objects go through a brief QSO phase at the end. On the other branch, the decline of the starburst relative to the AGN is less pronounced, and few or no objects go through a QSO phase. We show that the 11.2 micron PAH feature is a remarkably good diagnostic of evolutionary phase, and identify six ULIRGs that may be archetypes of key stages in this lifecycle.Comment: ApJ accepted. Comments welcome. We suggest reading section 2 before looking at the figures. 26 pages, 21 figures, 1 tabl

Driving calmodulin protein towards conformational shift by changing ionization states of select residues

Proteins are complex systems made up of many conformational sub-states which are mainly determined by the folded structure. External factors such as solvent type, temperature, pH and ionic strength play a very important role in the conformations sampled by proteins. Here we study the conformational multiplicity of calmodulin (CaM) which is a protein that plays an important role in calcium signaling pathways in the eukaryotic cells. CaM can bind to a variety of other proteins or small organic compounds, and mediates different physiological processes by activating various enzymes. Binding of calcium ions and proteins or small organic molecules to CaM induces large conformational changes that are distinct to each interacting partner. In particular, we discuss the effect of pH variation on the conformations of CaM. By using the pKa values of the charged residues as a basis to assign protonation states, the conformational changes induced in CaM by reducing the pH are studied by molecular dynamics simulations. Our current view suggests that at high pH, barrier crossing to the compact form is prevented by repulsive electrostatic interactions between the two lobes. At reduced pH, not only is barrier crossing facilitated by protonation of residues, but also conformations which are on average more compact are attained. The latter are in accordance with the fluorescence resonance energy transfer experiment results of other workers. The key events leading to the conformational change from the open to the compact conformation are (i) formation of a salt bridge between the N-lobe and the linker, stabilizing their relative motions, (ii) bending of the C-lobe towards the N-lobe, leading to a lowering of the interaction energy between the two-lobes, (iii) formation of a hydrophobic patch between the two lobes, further stabilizing the bent conformation by reducing the entropic cost of the compact form, (iv) sharing of a Ca+2 ion between the two lobes

Protein markers for insulin-producing beta cells with higher glucose sensitivity

Background and Methodology: Pancreatic beta cells show intercellular differences in their metabolic glucose sensitivity and associated activation of insulin production. To identify protein markers for these variations in functional glucose sensitivity, rat beta cell subpopulations were flow-sorted for their level of glucose-induced NAD(P) H and their proteomes were quantified by label-free data independent alternate scanning LC-MS. Beta cell-selective proteins were also identified through comparison with rat brain and liver tissue and with purified islet alpha cells, after geometrical normalization using 6 stably expressed reference proteins. Principal Findings: All tissues combined, 943 proteins were reliably quantified. In beta cells, 93 out of 467 quantifiable proteins were uniquely detected in this cell type; several other proteins presented a high molar abundance in beta cells. The proteome of the beta cell subpopulation with high metabolic and biosynthetic responsiveness to 7.5 mM glucose was characterized by (i) an on average 50% higher expression of protein biosynthesis regulators such as 40S and 60S ribosomal constituents, NADPH-dependent protein folding factors and translation elongation factors; (ii) 50% higher levels of enzymes involved in glycolysis and in the cytosolic arm of the malate/aspartate-NADH-shuttle. No differences were noticed in mitochondrial enzymes of the Krebs cycle, beta-oxidation or respiratory chain. Conclusions: Quantification of subtle variations in the proteome using alternate scanning LC-MS shows that beta cell metabolic glucose responsiveness is mostly associated with higher levels of glycolytic but not of mitochondrial enzymes

Methods to the prediction of phase behavior: Predicting phase behavior with digital computers

Commercially Available digital computing equipment of the punch-card type permits the expeditious direct application of relatively complex analytical expressions to the evaluation of the conventional thermodynamic properties of pure substances and mixtures. In the case of hydrocarbons, the Benedict equation is of particular utility in describing the effect of pressure, temperature, and composition upon the thermodynamic properties of a system. However, the complexity of such an expression makes this application time-consuming unless automatic computing equipment is employed. Beattie has outlined the general nature of the calculations associated with the evaluation of the thermodynamic properties of homogeneous and heterogeneous systems. These methods apply to pure substances and multicomponent systems alike

XANES and Mg isotopic analyses of spinels in Ca-Al-rich inclusions: Evidence for formation under oxidizing conditions

Ti valence measurements in MgAl_2O_4 spinel from calcium-aluminum-rich inclusions (CAIs) by X-ray absorption near-edge structure (XANES) spectroscopy show that many spinels have predominantly tetravalent Ti, regardless of host phases. The average spinel in Allende type B1 inclusion TS34 has 87% Ti^(+4). Most spinels in fluffy type A (FTA) inclusions also have high Ti valence. In contrast, the rims of some spinels in TS34 and spinel grain cores in two Vigarano type B inclusions have larger amounts of trivalent titanium. Spinels from TS34 have approximately equal amounts of divalent and trivalent vanadium. Based on experiments conducted on CAI-like compositions over a range of redox conditions, both clinopyroxene and spinel should be Ti^(+3)-rich if they equilibrated with CAI liquids under near-solar oxygen fugacities. In igneous inclusions, the seeming paradox of high-valence spinels coexisting with low-valence clinopyroxene can be explained either by transient oxidizing conditions accompanying low-pressure evaporation or by equilibration of spinel with relict Ti^(+4)-rich phases (e.g., perovskite) prior to or during melting. Ion probe analyses of large spinel grains in TS34 show that they are enriched in heavy Mg, with an average Δ^(25)Mg of 4.25 ± 0.028‰, consistent with formation of the spinel from an evaporating liquid. Δ^(25)Mg shows small, but significant, variation, both within individual spinels and between spinel and adjacent melilite hosts. The Δ^(25)Mg data are most simply explained by the low-pressure evaporation model, but this model has difficulty explaining the high Ti^(+4) concentrations in spinel