Antecedents and Outcomes of End User Computing Competence

The tremendous proliferation of end user computing (EUC) in the workplace over the past few decades is cause for concern in public and private organizations. Computer use has moved from individuals working with dumb terminals in centralized networks to individuals operating personal computers, just as powerful as yesterday\u27s mainframe. The end user has had to evolve and will continue evolving as well; from someone with low level technical skills to someone with a high level of technical knowledge and information managerial skills. Because EUC continues growing more sophisticated, end users must not only maintain a level of competence, but prepare for the next generation of computing technology. Doing so will enable organizations to continue enjoying the positive benefits of EUC success. Research indicates that EUC success may depend on end user competence. Using Structural Equation Modeling (SEM) to test an integrated model of EUC success, the results of this study show that computer training, education level, beliefs about computer systems and the ability to operate them lead to end user computing competence. Additionally, results show that computer system use, a factor in achieving EUC success, is an outcome of end user computing competence. The overall conclusions drawn from this study is that the Air Force organization may be able to improve its efforts to successfully use computing technology, however it appears individual personnel have the competence to do so already. There may be additional underlying factors contributing to the lack of significant computing success, the discovery of which is a prospect for future research

Relativistic Scattered Wave Calculations on UF\u3csub\u3e6\u3c/sub\u3e

Self‐consistent Dirac–Slater multiple scattering calculations are presented for UF6. These are the first such calculations to be reported, and the results are compared critically to other relativistic calculations. The results of all molecular orbital calculations are in good qualitative agreement, as measured by energy levels, population analyses, and spin–orbit splittings. The overall charge distribution is computed to be U+1.5(F−0.25)6. Polarization functions are found to be qualitatively unimportant. A detailed comparison is made to the relativistic Xα (RXα) method of Wood and Boring, which also uses multiple scattering theory, but incorporates relativistic effects in a more approximate fashion. For the most part, the RXα results are in excellent agreement with the present results. Some differences of possible significance are noted in the lower valence and core energies

A real-time hybrid aurora alert system:combining citizen science reports with an auroral oval model

Accurately predicting when, and from where, an aurora will be visible is particularly difficult, yet it is a service much desired by the general public. Several aurora alert services exist that attempt to provide such predictions but are, generally, based upon fairly coarse estimates of auroral activity (e.g. Kp or Dst). Additionally, these services are not able to account for a potential observer's local conditions (such as cloud cover or level of darkness). Aurorasaurus, however, combines data from the well-used, solar wind driven, OVATION Prime auroral oval model with real-time observational data provided by a global network of citizen scientists. This system is designed to provide more accurate and localized alerts for auroral visibility than currently available. Early results are promising and show that over 100,000 auroral visibility alerts have been issued, including nearly 200 highly localized alerts, to over 2,000 users located right across the globe

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix.

The refinement of biomolecular crystallographic models relies on geometric restraints to help to address the paucity of experimental data typical in these experiments. Limitations in these restraints can degrade the quality of the resulting atomic models. Here, an integration of the full all-atom Amber molecular-dynamics force field into Phenix crystallographic refinement is presented, which enables more complete modeling of biomolecular chemistry. The advantages of the force field include a carefully derived set of torsion-angle potentials, an extensive and flexible set of atom types, Lennard-Jones treatment of nonbonded interactions and a full treatment of crystalline electrostatics. The new combined method was tested against conventional geometry restraints for over 22 000 protein structures. Structures refined with the new method show substantially improved model quality. On average, Ramachandran and rotamer scores are somewhat better, clashscores and MolProbity scores are significantly improved, and the modeling of electrostatics leads to structures that exhibit more, and more correct, hydrogen bonds than those refined using traditional geometry restraints. In general it is found that model improvements are greatest at lower resolutions, prompting plans to add the Amber target function to real-space refinement for use in electron cryo-microscopy. This work opens the door to the future development of more advanced applications such as Amber-based ensemble refinement, quantum-mechanical representation of active sites and improved geometric restraints for simulated annealing

A Grid-enabled web portal for NMR structure refinement with AMBER

Abstract Motivation: The typical workflow for NMR structure determination involves collecting thousands of conformational restraints, calculating a bundle of 20–40 conformers in agreement with them and refining the energetics of these conformers. The structure calculation step employs simulated annealing based on molecular dynamics (MD) simulations with very simplified force fields. The value of refining the calculated conformers using restrained MD (rMD) simulations with state-of-art force fields is documented. This refinement however presents various subtleties, from the proper formatting of conformational restraints to the definition of suitable protocols. Results: We describe a web interface to set up and run calculations with the AMBER package, which we called AMPS-NMR (AMBER-based Portal Server for NMR structures). The interface allows the refinement of NMR structures through rMD. Some predefined protocols are provided for this purpose, which can be personalized; it is also possible to create an entirely new protocol. AMPS-NMR can handle various restraint types. Standard rMD refinement in explicit water of the structures of three different proteins are shown as examples. AMPS-NMR additionally includes a workspace for the user to store different calculations. As an ancillary service, a web interface to AnteChamber is available, enabling the calculation of force field parameters for organic molecules such as ligands in protein–ligand adducts. Availability and Implementation: AMPS-NMR is embedded within the NMR services of the WeNMR project and is available at http://py-enmr.cerm.unifi.it/access/index/amps-nmr; its use requires registration with a digital certificate. Contact: [email protected] Supplementary information: Supplementary data are available at Bioinformatics online

Universal trapping scaling on the unstable manifold for a collisionless electrostatic mode

An amplitude equation for an unstable mode in a collisionless plasma is derived from the dynamics on the two-dimensional unstable manifold of the equilibrium. The mode amplitude $\rho(t)$ decouples from the phase due to the spatial homogeneity of the equilibrium, and the resulting one-dimensional dynamics is analyzed using an expansion in $\rho$. As the linear growth rate $\gamma$ vanishes, the expansion coefficients diverge; a rescaling $\rho(t)\equiv\gamma^2\,r(\gamma t)$ of the mode amplitude absorbs these singularities and reveals that the mode electric field exhibits trapping scaling $|E_1|\sim\gamma^2$ as $\gamma\rightarrow0$. The dynamics for $r(\tau)$ depends only on the phase $e^{i\xi}$ where $d\epsilon_{{k}} /dz=|{\epsilon_{{k}}}|e^{-i\xi/2}$ is the derivative of the dielectric as $\gamma\rightarrow0$.Comment: 11 pages (Latex/RevTex), 2 figures available in hard copy from the Author ([email protected]); paper accepted by Physical Review Letter

Methane Seep Carbonates Host Distinct, Diverse, and Dynamic Microbial Assemblages

Marine methane seeps are globally distributed geologic features in which reduced fluids, including methane, are advected upward from the subsurface. As a result of alkalinity generation during sulfate-coupled methane oxidation, authigenic carbonates form slabs, nodules, and extensive pavements. These carbonates shape the landscape within methane seeps, persist long after methane flux is diminished, and in some cases are incorporated into the geologic record. In this study, microbial assemblages from 134 native and experimental samples across 5,500 km, representing a range of habitat substrates (carbonate nodules and slabs, sediment, bottom water, and wood) and seepage conditions (active and low activity), were analyzed to address two fundamental questions of seep microbial ecology: (i) whether carbonates host distinct microbial assemblages and (ii) how sensitive microbial assemblages are to habitat substrate type and temporal shifts in methane seepage flux. Through massively parallel 16S rRNA gene sequencing and statistical analysis, native carbonates are shown to be reservoirs of distinct and highly diverse seep microbial assemblages. Unique coupled transplantation and colonization experiments on the seafloor demonstrated that carbonate-associated microbial assemblages are resilient to seep quiescence and reactive to seep activation over 13 months. Various rates of response to simulated seep quiescence and activation are observed among similar phylogenies (e.g., Chloroflexi operational taxonomic units) and similar metabolisms (e.g., putative S oxidizers), demonstrating the wide range of microbial sensitivity to changes in seepage flux. These results imply that carbonates do not passively record a time-integrated history of seep microorganisms but rather host distinct, diverse, and dynamic microbial assemblages