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Development of a United States-Mexico Emissions Inventory for the Big Bend Regional Aerosol and Visibility Observational (BRAVO) Study.

The Big Bend Regional Aerosol and Visibility Observational (BRAVO) Study was commissioned to investigate the sources of haze at Big Bend National Park in southwest Texas. The modeling domain of the BRAVO Study includes most of the continental United States and Mexico. The BRAVO emissions inventory was constructed from the 1999 National Emission Inventory for the United States, modified to include finer-resolution data for Texas and 13 U.S. states in close proximity. The first regional-scale Mexican emissions inventory designed for air-quality modeling applications was developed for 10 northern Mexican states, the Tula Industrial Park in the state of Hidalgo, and the Popocatépetl volcano in the state of Puebla. Emissions data were compiled from numerous sources, including the U.S. Environmental Protection Agency (EPA), the Texas Natural Resources Conservation Commission (now Texas Commission on Environmental Quality), the Eastern Research Group, the Minerals Management Service, the Instituto Nacional de Ecología, and the Instituto Nacional de Estadistica Geografía y Informática. The inventory includes emissions for CO, nitrogen oxides, sulfur dioxide, volatile organic compounds (VOCs), ammonia, particulate matter (PM) < 10 microm in aerodynamic diameter, and PM < 2.5 microm in aerodynamic diameter. Wind-blown dust and biomass burning were not included in the inventory, although high concentrations of dust and organic PM attributed to biomass burning have been observed at Big Bend National Park. The SMOKE modeling system was used to generate gridded emissions fields for use with the Regional Modeling System for Aerosols and Deposition (REMSAD) and the Community Multiscale Air Quality model modified with the Model of Aerosol Dynamics, Reaction, Ionization and Dissolution (CMAQ-MADRID). The compilation of the inventory, supporting model input data, and issues encountered during the development of the inventory are documented. A comparison of the BRAVO emissions inventory for Mexico with other emerging Mexican emission inventories illustrates their uncertainty.

Aerosols↗

Use of stationary and mobile measurements to study power plant emissions.

This paper presents a technique to study air pollution by combining high spatial resolution data obtained by a mobile platform and those measured by conventional stationary stations. Conventional stations provide time-series point data but cannot yield information that is distant from the sites. This can be complemented or supplemented by mobile measurements in the vicinity of the conventional sites. Together, the combined dataset yields a clearer and more precise picture of the dispersion and the transformation of pollutants in the atmosphere in a fixed time frame. Several experiments were conducted in the years 2002-2003 to track the impact of power plant plumes on ground receptors in the immediate vicinity (within a radius of 30 km) of the plants, using a combined mobile and stationary dataset. The mobile data allowed the identification of emissions from coal-fired and gas-fired power plants. Coal-fired power plants were the major source of sulfur dioxide (SO2), whereas nitrogen oxides (NOx) emitted from the gas-fired power plant played an important role in the formation of ozone (O3) at ground level. The mobile data showed that two particle size distribution regimes were detected: one had a dominant accumulation mode at 0.40-0.65 microm and the other at 0.65-1 microm. The existence of particles characterized by their mode at 0.65-1 microm and formed by in-cloud processes suggests that vehicular emissions were not the important source. Other local sources, such as power plants (elevated emission), were the likely sources, because Hong Kong does not have much manufacturing industry.

Air Pollutants↗

The Galactic Worm GW 123.4-1.5: A Mushroom-shaped H i Cloud.

The Dominion Radio Astrophysical Observatory's Synthesis Telescope provides the highest resolution data (1&arcmin; and 0.82 km s-1) to date of an H i worm candidate. Observed as part of the Canadian Galactic Plane Survey, mushroom-shaped GW 123.4-1.5 extends only a few hundred parsecs, contains approximately 105 M middle dot in circle of neutral hydrogen, and appears unrelated to a conventional shell or chimney structure. Our preliminary Zeus two-dimensional models use a single off-plane explosion with a modest ( approximately 1051 ergs) energy input. These generic simulations generate, interior to an expanding outer blast wave, a buoyant cloud whose structure resembles the morphology of the observed feature. Unlike typical model superbubbles, the stem can be narrow because its width is not governed by the pressure behind the blast wave or the disk scale height. Using this type of approach, it should be possible to more accurately model the thin stem and other details of GW 123.4-1.5 in the future.

Journal Article↗

Toward a mechanistic understanding and prediction of biotic homogenization.

The widespread replacement of native species with cosmopolitan, nonnative species is homogenizing the global fauna and flora. While the empirical study of biotic homogenization is substantial and growing, theoretical aspects have yet to be explored. Consequently, the breadth of possible ecological mechanisms that can shape current and future patterns and rates of homogenization remain largely unknown. Here, we develop a conceptual model that describes 14 potential scenarios by which species invasions and/or extinctions can lead to various trajectories of biotic homogenization (increased community similarity) or differentiation (decreased community similarity); we then use a simulation approach to explore the model's predictions. We found changes in community similarity to vary with the type and number of nonnative and native species, the historical degree of similarity among the communities, and, to a lesser degree, the richness of the recipient communities. Homogenization is greatest when similar species invade communities, causing either no extinction or differential extinction of native species. The model predictions are consistent with current empirical data for fish, bird, and plant communities and therefore may represent the dominant mechanisms of contemporary homogenization. We present a unifying model illustrating how the balance between invading and extinct species dictates the outcome of biotic homogenization. We conclude by discussing a number of critical but largely unrecognized issues that bear on the empirical study of biotic homogenization, including the importance of spatial scale, temporal scale, and data resolution. We argue that the study of biotic homogenization needs to be placed in a more mechanistic and predictive framework in order for studies to provide adequate guidance in conservation efforts to maintain regional distinctness of the global biota.

Computer Simulation↗

Correction of artefacts in optical projection tomography.

A new imaging technique called optical projection tomography (OPT), essentially an optical version of x-ray computed tomography (CT), provides molecular specificity, cellular resolution and larger specimen coverage ( approximately 1 cubic centimetre) than was previously possible with other imaging techniques. It is ideally suited to gene expression studies in small animals. Reconstructed OPT images demonstrate several artefacts which reduce the overall image quality. In this paper, we describe methods to prevent smear artefacts due to illumination intensity fluctuation, ring artefacts due to CCD pixel sensitivity variation and a new 'detector edge' artefact caused by non-zero background signal. We also present an automated method to align the position of the rotational axis during image reconstruction. Finally, we propose a method to eliminate bowl artefacts due to projection truncation using a lower resolution OPT scan of the same specimen. This solution also provides OPT with the ability to obtain a high-resolution reconstruction from a region of interest of a specimen that is larger than the field of view. Implementation of these corrections and modifications increases the accuracy of the OPT imaging technique and extends its capabilities to obtain higher resolution data from within a whole specimen.

Algorithms↗

Statistical dynamic image reconstruction in state-of-the-art high-resolution PET.

Modern high-resolution PET is now more than ever in need of scrutiny into the nature and limitations of the imaging modality itself as well as image reconstruction techniques. In this work, we have reviewed, analysed and addressed the following three considerations within the particular context of state-of-the-art dynamic PET imaging: (i) the typical average numbers of events per line-of-response (LOR) are now (much) less than unity, (ii) due to the physical and biological decay of the activity distribution, one requires robust and efficient reconstruction algorithms applicable to a wide range of statistics and (iii) the computational considerations in dynamic imaging are much enhanced (i.e., more frames to be stored and reconstructed). Within the framework of statistical image reconstruction, we have argued theoretically and shown experimentally that the sinogram non-negativity constraint (when using the delayed-coincidence and/or scatter-subtraction techniques) is especially expected to result in an overestimation bias. Subsequently, two schemes are considered: (a) subtraction techniques in which an image non-negativity constraint has been imposed and (b) implementation of random and scatter estimates inside the reconstruction algorithms, thus enabling direct processing of Poisson-distributed prompts. Both techniques are able to remove the aforementioned bias, while the latter, being better conditioned theoretically, is able to exhibit superior noise characteristics. We have also elaborated upon and verified the applicability of the accelerated list-mode image reconstruction method as a powerful solution for accurate, robust and efficient dynamic reconstructions of high-resolution data (as well as a number of additional benefits in the context of state-of-the-art PET).

Algorithms↗

Effect of optical property estimation accuracy on tomographic bioluminescence imaging: simulation of a combined optical-PET (OPET) system.

Inevitable discrepancies between the mouse tissue optical properties assumed by an experimenter and the actual physiological values may affect the tomographic localization of bioluminescent sources. In a previous work, the simplifying assumption of optically homogeneous tissues led to inaccurate localization of deep sources. Improved results may be obtained if a mouse anatomical map is provided by a high-resolution imaging modality and optical properties are assigned to segmented tissues. In this work, the feasibility of this approach was explored by simulating the effect of different magnitude optical property errors on the image formation process of a combined optical-PET system. Some comparisons were made with corresponding simulations using higher spatial resolution data that are typically attainable by CCD cameras. In addition, simulation results provided insights on some of the experimental conditions that could lead to poor localization of bioluminescent sources. They also provided a rough guide on how accurately tissue optical properties need to be known in order to achieve correct localization of point sources with increasing tissue depth under low background noise conditions.

Animals↗

Molecular evolution of the Escherichia coli chromosome. IV. Sequence comparisons.

DNA sequences have been compared in a 4,400-bp region for Escherichia coli K12 and 36 ECOR strains. Discontinuities in degree of similarity, previously inferred, are confirmed in detail. Three clonal frames are described on the basis of the present local high-resolution data, as well as previous analyses of restriction fragment length polymorphism (RFLP) and of multilocus enzyme electrophoresis (MLEE) covering small regions more widely dispersed on the chromosome. These three approaches show important consistency. The data illustrate the fact that, in the limited context of intraspecific genomic sequence variation, clonality and homology are synonymous. Two estimable quantitative properties are defined: recency of common ancestry (the reciprocal of the log10 of the number of generations since the most recent common ancestor), and the number of nucleotide pairs over which a given recency of common ancestry applies. In principle, these parameters are measures of the degree and physical extent of homology. The small size of apparent recombinational replacements, together with the observation that they occasionally occur in discontinuous series, raises the question of whether they result from the superimposition of replacements of much larger size (as expected from an elementary interpretation of conjugation and transduction in experimental E. coli systems) or via an alternative mechanism. Length polymorphisms of several sorts are described.

Base Sequence↗

Does high-frequency (40-60 MHz) ultrasound imaging play a role in the clinical management of cutaneous melanoma?

The assessment of cutaneous melanoma in the clinical setting is often difficult, and important features such as depth and width remain unknown until the pathology report is received. Access to prognostic features such as vertical height before excisional biopsy would offer a basis for guidance in defining surgical margins and early planning of treatment options. Recently developed high-frequency ultrasound imaging in the 40-to 60-MHz range is a noninvasive method that provides in vivo information about cutaneous lesions. Imaging at these frequencies provides high-resolution data within the range of the epidermis and dermis (3-4 mm in depth). Ten cutaneous melanomas and seven pigmented lesions were assessed in this fashion. Vertical height was documented and compared to histopathological findings. High-frequency ultrasound imaging determination of vertical height correlated well with the standard measurement of Breslow's thickness on histological sections only in midrange (1.0-3.0 mm) lesions. Inflammatory cells at the base of three melanomas provoked an overestimation of the depth measurement with ultrasonography. Thick keratin layers such as those found on the feet acted as a virtual block to the high-frequency scanner. The application of this new advance in noninvasive imaging technology to the clinical assessment of cutaneous melanoma provides interesting in vivo data but in its present state does not replace the need for the biopsy of pigmented lesions and histopathological diagnosis.

Humans↗

Perceptions of operating room tension across professions: building generalizable evidence and educational resources.

BACKGROUND: Effective team communication is critical in health care, yet no curriculum exists to teach it. Naturalistic research has revealed systematic patterns of tension and profession-specific interpretation of operating room team communication. Replication of these naturalistic findings in a controlled, video-based format could provide a basis for formal curricula. METHOD: Seventy-two surgeons, nurses, and anesthesiologists independently rated three video-based scenarios for the three professions' level of tension, responsibility for creating tension and responsibility for resolution. Data were analyzed using three-way, mixed-design analyses of variance. RESULTS: The three professions rated tension levels of the various scenarios similarly (F=1.19, ns), but rated each profession's responsibility for creating (F=2.86, p<.05) and resolving (F=1.91, p<.01) tension differently, often rating their profession as having relatively less responsibility than the others. CONCLUSIONS: These results provide an evidence base for team communications training about tension patterns, disparity of professional perspectives, and implications for team function.

Anesthesiology↗

Frozen motion of gliding bacteria outlines inherent features of the motility apparatus.

High-resolution data of actively gliding wild-type bacteria of four different species and of four different gliding mutants of Myxococcus xanthus were obtained from scanning electron micrographs. By shock freezing and freeze drying, motility-associated surface patterns could be fixed and consequently distinct intermediate states of motion could be observed for the first time. It is shown that these topographic patterns are immediately lost when gliding motility is stopped by blocking the respiratory chain with potassium cyanide or sodium azide. From the surface topography, the mode of action of the gliding apparatus of all four bacterial species examined can be described as a twisted circularly closed 'band'. During gliding, groups of nodes of the supertwisted apparatus show evidence of travelling like waves along the trichomes. However, the spacing between the nodes is not constant but varies within a certain range. This indicates that they are flexibly modulated as a consequence of the gliding state of the individual trichome.

Freeze Drying↗

Proper orthogonal decomposition of solar photospheric motions.

The spatiotemporal dynamics of the solar photosphere is studied by performing a proper orthogonal decomposition (POD) of line of sight velocity fields computed from high resolution data coming from the MDI/SOHO instrument. Using this technique, we are able to identify and characterize the different dynamical regimes acting in the system. Low-frequency oscillations, with frequencies in the range 20-130 microHz, dominate the most energetic POD modes (excluding solar rotation), and are characterized by spatial patterns with typical scales of about 3 Mm. Patterns with larger typical scales of approximately 10 Mm, are associated to p-modes oscillations at frequencies of about 3000 microHz.

Journal Article↗

An evolutionary computational approach to the phase problem in macromolecular X-ray crystallography.

The ab initio computation of the molecular envelopes of two proteins exclusively from their corresponding diffraction amplitudes demonstrates that an efficient and inherently parallel evolutionary search algorithm can assist in the direct phasing of macromolecules for which almost no a priori structural information is available. The applicability of this evolutionary computational approach is general and should not be limited to the examples described nor to extremes of data resolution, symmetry or structural size.

Algorithms↗

Use of the minimal function for partial structure development in direct methods.

The shake-and-bake procedure, which is based on the minimal function, has been tested and shown to be extremely effective in molecular-fragment recycling applications. Correctly positioned fragments as small as 5% of the scattering power of the structure typically have a 50% chance of producing a solution in a single recycling trial. While starting models for tangent-formula recycling methods normally require an average r.m.s. displacement error of less than approximately 0.25 A from the refined structure to ensure an adequate chance of success, the shake-and-bake method often tolerates r.m.s. model errors well in excess of 0.5 A. Tests indicate that the new method can outperform traditional tangent-formula procedures in difficult structural applications involving multiple copies of pseudosymmetrically related molecules or low-resolution data.

Cholesterol Esters↗

Influence of intermolecular interactions on multipole-refined electron densities.

This work examines the effect of intermolecular interactions on molecular properties derived from simulated X-ray diffraction data. Model X-ray data are computed from a superposition of ab initio molecular electron densities in the crystal, as well as from periodic crystal Hartree-Fock electron densities, for the hydrogen-bonded systems ice VIII, formamide and urea, as well as the weakly bound acetylene. The effects of intermolecular interactions on the electron density are illustrated at both infinite and finite data resolution, and it is concluded that multipole models are capable of quantitative retrieval of the interaction density, despite the known shortcomings of the radial functions in the model. Multipole refinement reveals considerable enhancement of the molecular dipole moment for hydrogen-bonded crystals, and negligible change in molecular second moments. Electric field gradients at H nuclei are significantly reduced in magnitude upon hydrogen bonding, and this change is also faithfully represented by the rigid pseudoatom model.

Journal Article↗

Structures of recombinant native and E202Q mutant human acetylcholinesterase complexed with the snake-venom toxin fasciculin-II.

Structures of recombinant wild-type human acetylcholinesterase and of its E202Q mutant as complexes with fasciculin-II, a 'three-finger' polypeptide toxin purified from the venom of the eastern green mamba (Dendroaspis angusticeps), are reported. The structure of the complex of the wild-type enzyme was solved to 2.8 A resolution by molecular replacement starting from the structure of the complex of Torpedo californica acetylcholinesterase with fasciculin-II and verified by starting from a similar complex with mouse acetylcholinesterase. The overall structure is surprisingly similar to that of the T. californica enzyme with fasciculin-II and, as expected, to that of the mouse acetylcholinesterase complex. The structure of the E202Q mutant complex was refined starting from the corresponding wild-type human acetylcholinesterase structure, using the 2.7 A resolution data set collected. Comparison of the two structures shows that removal of the charged group from the protein core and its substitution by a neutral isosteric moiety does not disrupt the functional architecture of the active centre. One of the elements of this architecture is thought to be a hydrogen-bond network including residues Glu202, Glu450, Tyr133 and two bridging molecules of water, which is conserved in other vertebrate acetylcholinesterases as well as in the human enzyme. The present findings are consistent with the notion that the main role of this network is the proper positioning of the Glu202 carboxylate relative to the catalytic triad, thus defining its functional role in the interaction of acetylcholinesterase with substrates and inhibitors.

Acetylcholinesterase↗

Crystallization and preliminary X-ray analysis of two pH-dependent forms of cytochrome c2 from Rhodopseudomonas palustris.

Cytochrome c(2) from Rhodopseudomonas palustris has been crystallized in two different crystal forms: a monoclinic form I at pH 4.4 from both reduced and oxidized protein solution and a trigonal form II at pH 9.0 from reduced protein solution. Complete 1. 7 and 1.4 A resolution data sets were collected from the oxidized form I and from the form II, respectively. The preliminary structures show an important change in the iron coordination environment in the trigonal form obtained at basic pH arising from the substitution of the Met ligand by an ammonia molecule.

Crystallization↗

Purification, crystallization and preliminary X-ray analysis of the Escherichia coli glucose-1-phosphatase.

Encoded by the agp gene, Escherichia coli glucose-1-phosphatase hydrolyzes glucose-1-phosphate in the periplasmic space of the bacterium. It is a potential drug-design target because inositol phosphatases have been identified as important virulence determinants in several human and animal pathogens. The enzyme was isolated and purified to homogeneity from a strain of E. coli CU1867 (an appA-deficient mutant). Crystals were obtained overnight by the equilibrium vapour-diffusion method from a solution containing 10 mg ml(-1) enzyme, 1.2 M ammonium sulfate and 25% polyethylene glycol monomethyl ether 5000 in 0.1 M MES at pH 6.5. The crystals belong to space group R3, with unit-cell parameters a = b = 156.0, c = 92.2 A. The diffraction limit was 2.6 A at a rotating-anode X-ray source; a 2.7 A resolution data set has been collected using light mineral oil as a cryoprotectant. The data set was 95.2% complete, with an R(sym) of 0.058. There were two monomers of glucose-1-phosphatase in the asymmetric unit, which correspond to a V(M) of 2.36 A Da(-1) and 47.5% solvent content. Self-rotation analysis unambiguously shows a twofold non-crystallographic symmetry.

Crystallization↗