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The atomic-scale interactions that occur between cations and the metal-binding cell wall components common to many gram-positive bacteria were investigated using molecular simulations techniques. We examined the adsorption of Cd and Pb onto peptidoglycan and teichoic acid components of the bacterial cell wall using classical energy force field methods. Within the framework of molecular mechanics and the Cerius2 modeling software, we used energy minimization, conformational analysis, and molecular dynamics to examine the different components of the cell wall and to determine relative binding energies and structural configurations of the cell wall components, both with and without the metals present. Electronic structure calculations of representative metal-organic complexes validate the more practical classical methods required in simulating the large number of atoms associated with the cell wall components. The classical force field simulations were conducted in both gas phase and solvated periodic cells. Force field-based simulation techniques can adequately describe the interactions of Cd with the cell wall, defining both metal ion coordinations and binding distances. However, the classical force field approach is inconsistent in describing the observed Pb-cell wall interactions due to possible limitations in the force field parameters, the propensity for Pb to form hydroxides at circumneutral pH, or the dominance of other adsorption mechanisms. 相似文献
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K. W. Helen Lau Keith E. Louden Sharon Deemer Jeremy Hall John R. Hopper Brian E. Tucholke W. Steven Holbrook Hans Christian Larsen † 《Geophysical Journal International》2006,167(1):157-170
New multichannel seismic reflection data were collected over a 565 km transect covering the non-volcanic rifted margin of the central eastern Grand Banks and the Newfoundland Basin in the northwestern Atlantic. Three major crustal zones are interpreted from west to east over the seaward 350 km of the profile: (1) continental crust; (2) transitional basement and (3) oceanic crust. Continental crust thins over a wide zone (∼160 km) by forming a large rift basin (Carson Basin) and seaward fault block, together with a series of smaller fault blocks eastwards beneath the Salar and Newfoundland basins. Analysis of selected previous reflection profiles (Lithoprobe 85-4, 85-2 and Conrad NB-1) indicates that prominent landward-dipping reflections observed under the continental slope are a regional phenomenon. They define the landward edge of a deep serpentinized mantle layer, which underlies both extended continental crust and transitional basement. The 80-km-wide transitional basement is defined landwards by a basement high that may consist of serpentinized peridotite and seawards by a pair of basement highs of unknown crustal origin. Flat and unreflective transitional basement most likely is exhumed, serpentinized mantle, although our results do not exclude the possibility of anomalously thinned oceanic crust. A Moho reflection below interpreted oceanic crust is first observed landwards of magnetic anomaly M4, 230 km from the shelf break. Extrapolation of ages from chron M0 to the edge of interpreted oceanic crust suggests that the onset of seafloor spreading was ∼138 Ma (Valanginian) in the south (southern Newfoundland Basin) to ∼125 Ma (Barremian–Aptian boundary) in the north (Flemish Cap), comparable to those proposed for the conjugate margins. 相似文献
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Brian Emmerson James Jackson Dan McKenzie Keith Priestley 《Geophysical Journal International》2006,167(3):1233-1272
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The Dahuiyeh (Zarand) earthquake of 2005 February 22 in central Iran: reactivation of an intramountain reverse fault 总被引:3,自引:0,他引:3
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Mining Association Rules in Spatio-Temporal Data: An Analysis of Urban Socioeconomic and Land Cover Change 总被引:8,自引:0,他引:8
This research demonstrates the application of association rule mining to spatio‐temporal data. Association rule mining seeks to discover associations among transactions encoded in a database. An association rule takes the form A→B where A (the antecedent) and B (the consequent) are sets of predicates. A spatio‐temporal association rule occurs when there is a spatio‐temporal relationship in the antecedent or consequent of the rule. As a case study, association rule mining is used to explore the spatial and temporal relationships among a set of variables that characterize socioeconomic and land cover change in the Denver, Colorado, USA region from 1970–1990. Geographic Information Systems (GIS)‐based data pre‐processing is used to integrate diverse data sets, extract spatio‐temporal relationships, classify numeric data into ordinal categories, and encode spatio‐temporal relationship data in tabular format for use by conventional (non‐spatio‐temporal) association rule mining software. Multiple level association rule mining is supported by the development of a hierarchical classification scheme (concept hierarchy) for each variable. Further research in spatio‐temporal association rule mining should address issues of data integration, data classification, the representation and calculation of spatial relationships, and strategies for finding ‘interesting’ rules. 相似文献
27.
Masanori Kurosawa Simon E. Jackson Shigeho Sueno 《Geostandards and Geoanalytical Research》2002,26(1):75-84
Fifty elements in NIST SRM 614 and 616 glass reference materials were determined by laser ablation microprobe-inductively coupled plasma-mass spectrometry (LAM-ICP-MS). The values determined for NIST SRM 614 agreed well with the NIST-certified and information values (mean relative difference ± 3.6%), except for B, Sc and Sb. The values determined for NIST SRM 616 agreed with the NIST-certified and information values within a mean relative difference of ± 1.5%, except for B, Sc and Ga. In addition, at an 80 μm sampling scale, NIST SRM 614 and 616 glass discs were homogeneous for trace elements within the observed precisions of 5 and 15% (mean), respectively. Detection limits were in the range 0.01 - 0.3 μg g−1 for elements of lower mass numbers (amu < 80) and 1 - 10 ng g−1 for heavy elements (amu > 80). Detection at the sub ng g−1 level is possible for most of the heavy elements by using an ablation pit size larger than 10 0 μm. 相似文献
28.
Active tectonics of the South Caspian Basin 总被引:15,自引:0,他引:15
James Jackson Keith Priestley Mark Allen Manuel Berberian 《Geophysical Journal International》2002,148(2):214-245
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