Local information retrieval for the simulation and modeling system /

COO-1469-0174.

Generation and comparison of equivalent equation sets in a general purpose simulation and modeling package /

"C00-2383-0018."

Enzymatic characterization and homology model of a catalytically active recombinant West Nile virus NS3 protease

West Nile Virus (WNV) is a mosquito-borne flavivirus with a rapidly expanding global distribution. Infection causes severe neurological disease and fatalities in both human and animal hosts. The West Nile viral protease (NS2B-NS3) is essential for post-translational processing in host-infected cells of a viral polypeptide precursor into structural and functional viral proteins, and its inhibition could represent a potential treatment for viral infections. This article describes the design, expression, and enzymatic characterization of a catalytically active recombinant WNV protease, consisting of a 40-residue component of cofactor NS2B tethered via a noncleavable nonapeptide (G(4)SG(4)) to the N-terminal 184 residues of NS3. A chromogenic assay using synthetic para-nitroanilide (pNA) hexapeptide substrates was used to identify optimal enzyme-processing conditions (pH 9.5, I < 0.1 M, 30% glycerol, 1 mM CHAPS), preferred substrate cleavage sites, and the first competitive inhibitor (Ac-FASGKR- H, IC50 &SIM; 1 μM). A putative three-dimensional structure of WNV protease, created through homology modeling based on the crystal structures of Dengue-2 and Hepatitis C NS3 viral proteases, provides some valuable insights for structure-based design of potent and selective inhibitors of WNV protease.

Unravelling the photodegradation mechanisms of a low bandgap polymer by combining experimental and modeling approaches

Large-scale introduction of Organic Solar Cells (OSCs) onto the market is currently limited by their poor stability in light and air, factors present in normal working conditions for these devices. Thus, great efforts have to be undertaken to understand the photodegradation mechanisms of their organic materials in order to find solutions that mitigate these effects. This study reports on the elucidation of the photodegradation mechanisms occurring in a low bandgap polymer, namely, Si-PCPDTBT (poly[(4,4′-bis(2-ethylhexyl)dithieno[3,2-b:2′,3′-d]silole)-2,6-diyl-alt-(4,7-bis(2-thienyl)-2,1,3-benzothiadiazole)-5,5′-diyl]). Complementary analytical techniques (AFM, HS-SPME-GC-MS, UV-vis and IR spectroscopy) have been employed to monitor the modification of the chemical structure of the polymer upon photooxidative aging and the subsequent consequences on its architecture and nanomechanical properties. Furthermore, these different characterization techniques have been combined with a theoretical approach based on quantum chemistry to elucidate the evolution of the polymer alkyl side chains and backbone throughout exposure. Si-PCPDTBT is shown to be more stable against photooxidation than the commonly studied p-type polymers P3HT and PCDTBT, while modeling demonstrated the benefits of using silicon as a bridging atom in terms of photostability. (Figure Presented).

Physical, Geochemical, Geomechanical, Geophysical and Hydrodynamic Characterization and Anisotropy Assessment of Corvio Sandstone

Corvio sandstone is a ~20 m thick unit (Corvio Formation) that appears in the top section of the Frontada Formation (Campoó Group; Lower Cretaceous) located in Northern Spain in the southern margin of the Basque-Cantabrian Basin. Up to 228 plugs were cored from four 0.3 x 0.2 x 0.5 m blocks of Corvio sandstone, to perform a comprehensive characterization of the physical, mineralogical, geomechanical, geophysical and hydrodynamic properties of this geological formation, and the anisotropic assessment of the most relevant parameters. Here we present the first data set obtained on 53 plugs which covers (i) basic physical and chemical properties including density, porosity, specific surface area and elementary analysis (XRF - CHNS); (ii) the curves obtained during unconfined and confined strengths tests, the tensile strengths, the calculated static elastic moduli and the characteristic stress levels describing the brittle behaviour of the rock; (iii) P- and S-wave velocities (and dynamic elastic moduli) and their respective attenuation factors Qp and Qs, electrical resistivity for a wide range of confining stress; and (iv) permeability and transport tracer tests. Furthermore, the geophysical, permeability and transport tests were additionally performed along the three main orthogonal directions of the original blocks, in order to complete a preliminary anisotropic assessment of the Corvio sandstone.

A PHR system with policy-based fine-grained access control and revocation mechanism

Collaborative sharing of information is becoming much more needed technique to achieve complex goals in today's fast-paced tech-dominant world. Personal Health Record (PHR) system has become a popular research area for sharing patients informa- tion very quickly among health professionals. PHR systems store and process sensitive information, which should have proper security mechanisms to protect patients' private data. Thus, access control mechanisms of the PHR should be well-defined. Secondly, PHRs should be stored in encrypted form. Cryptographic schemes offering a more suitable solution for enforcing access policies based on user attributes are needed for this purpose. Attribute-based encryption can resolve these problems, we propose a patient-centric framework that protects PHRs against untrusted service providers and malicious users. In this framework, we have used Ciphertext Policy Attribute Based Encryption scheme as an efficient cryptographic technique, enhancing security and privacy of the system, as well as enabling access revocation. Patients can encrypt their PHRs and store them on untrusted storage servers. They also maintain full control over access to their PHR data by assigning attribute-based access control to selected data users, and revoking unauthorized users instantly. In order to evaluate our system, we implemented CP-ABE library and web services as part of our framework. We also developed an android application based on the framework that allows users to register into the system, encrypt their PHR data and upload to the server, and at the same time authorized users can download PHR data and decrypt it. Finally, we present experimental results and performance analysis. It shows that the deployment of the proposed system would be practical and can be applied into practice.

Geochemical characterization and the voltammetric investigation of hydrothermal Iron speciation of samples gained during SONNE cruise SO229

Hydrothermal vent fluids are highly enriched in iron (Fe) compared to ambient seawater, and organic ligands may play a role in facilitating the transport of some hydrothermal Fe into the open ocean. This is important since Fe is a limiting micronutrient for primary production in large parts of the world's surface ocean. We have investigated the concentration and speciation of Fe in several vent fluid and plume samples from the Nifonea vent field, Coriolis Troughs, New Hebrides Island Arc, South Pacific Ocean using competitive ligand exchange-adsorptive cathodic stripping voltammetry (CLE-AdCSV) with salicylaldoxime (SA) as the artificial ligand. Our results for total dissolved Fe (dFe) in the buoyant hydrothermal plume samples showed concentrations up to 3.86 µM dFe with only a small fraction between 1.1 and 11.8% being chemically labile. Iron binding ligand concentrations ([L]) were found in µM level with strong conditional stability constants up to logKFeL,Fe3+ of 22.9. Within the non-buoyant hydrothermal plume above the Nifonea vent field, up to 84.7% of the available Fe is chemically labile and [L] concentrations up to 97 nM were measured. [L] was consistently in excess of Felab, indicating that all available Fe is being complexed, which in combination with high Felab values in the non-buoyant plume, signifies that a high fraction of hydrothermal dFe is potentially being transported away from the plume into the surrounding waters, contributing to the global oceanic Fe budget.

The effectiveness of corporate Web in small and médiumsized business: an analysis of Web Usability

Internet and the Web have changed the way that companies communicate with their publics, improving relations between them. Also providing substantial benefits for organizations. This has led to small and medium enterprises (SMEs) to develop corporate sites to establish relationships with their audiences. This paper, applying the methodology of content analysis, analyzes the main factors and tools that make the Websites usable and intuitive sites that promote better relations between SMEs and their audiences. Also, it has developed an index to measure the effectiveness of Webs from the perspective of usability. The results indicate that the Websites have, in general, appropriate levels of usability.

Computer simulation and modeling in railway applications

An electrified railway system includes complex interconnections and interactions of several subsystems. Computer simulation is the only viable means for system evaluation and analysis. This paper discusses the difficulties and requirements of effective simulation models for this specialized industrial application; and the development of a general-purpose multi-train simulator.