10,683 research outputs found
Theoretical optical and x-ray spectra of liquid and solid H_2O
Theoretical optical and x-ray spectra of model structures of water and ice
are calculated using a many-body perturbation theory, Bethe-Salpeter equation
(BSE) approach implemented in the valence- and core-excitation codes AI2NBSE
and OCEAN. These codes use ab initio density functional theory wave functions
from a plane-wave, pseudopotential code, quasi-particle self energy
corrections, and a BSE treatment of particle-hole interactions. The approach
improves upon independent-particle methods through the inclusion of a complex,
energy-dependent self energy and screened particle-hole interactions to account
for inelastic losses and excitonic effects. These many-body effects are found
to be crucial for quantitative calculations of ice and water spectra
Non-thermal radiation from Cygnus X-1 corona
Cygnus X-1 was the first X-ray source widely accepted to be a black hole
candidate and remains among the most studied astronomical objects in its class.
The detection of non-thermal radio, hard X-rays and gamma rays reveals the fact
that this kind of objects are capable of accelerating particles up to very high
energies.
In order to explain the electromagnetic emission from Cygnus X-1 in the
low-hard state we present a model of a black hole corona with both relativistic
lepton and hadron content. We characterize the corona as a two-temperature hot
plasma plus a mixed non-thermal population in which energetic particles
interact with magnetic, photon and matter fields. Our calculations include the
radiation emitted by secondary particles (pions, muons and electron/positron
pairs). Finally, we take into account the effects of photon absorption. We
compare the results obtained from our model with data of Cygnus X-1 obtained by
the COMPTEL instrument.Comment: 6 pages, 10 figures, presented as a poster in HEPRO II, Buenos Aires,
Argentina, October 26-30 2009 / accepted for publication in Int. Jour. Mod.
Phys.
Asp-120 Locates Zn2 for Optimal Metallo-β-lactamase Activity
Metallo-β-lactamases are zinc-dependent hydrolases that inactivate β-lactam antibiotics, rendering bacteria resistant to them. Asp-120 is fully conserved in all metallo-β-lactamases and is central to catalysis. Several roles have been proposed for Asp-120, but so far there is no agreed consensus. We generated four site-specifically substituted variants of the enzyme BcII from Bacillus cereus as follows: D120N, D120E, D120Q, and D120S. Replacement of Asp-120 by other residues with very different metal ligating capabilities severely impairs the lactamase activity without abolishing metal binding to the mutated site. A kinetic study of these mutants indicates that Asp-120 is not the proton donor, nor does it play an essential role in nucleophilic activation. Spectroscopic and crystallographic analysis of D120S BcII, the least active mutant bearing the weakest metal ligand in the series, reveals that this enzyme is able to accommodate a dinuclear center and that perturbations in the active site are limited to the Zn2 site. It is proposed that the role of Asp-120 is to act as a strong Zn2 ligand, locating this ion optimally for substrate binding, stabilization of the development of a partial negative charge in the β-lactam nitrogen, and protonation of this atom by a zinc-bound water molecule
Evidence for a Dinuclear Active Site in the Metallo-β-lactamase BcII with Substoichiometric Co(II): A New Model for Uptake
Metallo-β-lactamases are zinc-dependent enzymes that constitute one of the main resistance mechanisms to β-lactam antibiotics. Metallo-β-lactamases have been characterized both in mono- and dimetallic forms. Despite many studies, the role of each metal binding site in substrate binding and catalysis is still unclear. This is mostly due to the difficulties in assessing the metal content and site occupancy in solution. For this reason, Co(II) has been utilized as a useful probe of the active site structure. We have employed UV-visible, EPR, and NMR spectroscopy to study Co(II) binding to the metallo-β-lactamase BcII from Bacillus cereus. The spectroscopic features were attributed to the two canonical metal binding sites, the 3H (His116, His118, and His196) and DCH (Asp120, Cys221, and His263) sites. These data clearly reveal the coexistence of mononuclear and dinuclear Co(II)-loaded forms at Co(II)/enzyme ratios as low as 0.6. This picture is consistent with the macroscopic dissociation constants here determined from competition binding experiments. A spectral feature previously assigned to the DCH site in the dinuclear species corresponds to a third, weakly bound Co(II) site. The present work emphasizes the importance of using different spectroscopic techniques to follow the metal content and localization during metallo-β-lactamase turnover
Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations
We present a comparison between Fe K-edge x-ray absorption spectra of
carbonmonoxy-myoglobin and its simulation based on density-functional theory
determination of the structure and vibrations and spectral simulation with
multiple-scattering theory. An excellent comparison is obtained for the main
part of the molecular structure without any structural fitting parameters. The
geometry of the CO ligand is reliably determined using a synergic approach to
data analysis. The methodology underlying this approach is expected to be
especially useful in similar situations in which high-resolution data for
structure and vibrations are available.Comment: 13 pages, 3 figure
Magnetic patterning of (Ga,Mn)As by hydrogen passivation
We present an original method to magnetically pattern thin layers of
(Ga,Mn)As. It relies on local hydrogen passivation to significantly lower the
hole density, and thereby locally suppress the carrier-mediated ferromagnetic
phase. The sample surface is thus maintained continuous, and the minimal
structure size is of about 200 nm. In micron-sized ferromagnetic dots
fabricated by hydrogen passivation on perpendicularly magnetized layers, the
switching fields can be maintained closer to the continuous film coercivity,
compared to dots made by usual dry etch techniques
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