An integrated approach with new strategies for QSAR models and lead optimization

Compound testing set for huAChE collected from Guo et al. (PDF 52 kb

Ideal Magnetohydrodynamic Simulations of Low Beta Compact Toroid Injection into a Hot Strongly Magnetized Plasma

We present results from three-dimensional ideal magnetohydrodynamic simulations of low $\beta$ compact toroid (CT) injection into a hot strongly magnetized plasma, with the aim of providing insight into CT fueling of a tokamak with parameters relevant for ITER (International Thermonuclear Experimental Reactor). A regime is identified in terms of CT injection speed and CT-to-background magnetic field ratio that appears promising for precise core fueling. Shock-dominated regimes, which are probably unfavorable for tokamak fueling, are also identified. The CT penetration depth is proportional to the CT injection speed and density. The entire CT evolution can be divided into three stages: (1) initial penetration, (2) compression in the direction of propagation, and reconnection with the background magnetic field, and (3) coming to rest and spreading in the direction perpendicular to injection. Tilting of the CT is not observed due to the fast transit time of the CT across the background plasma.Comment: 17 pages, 11 figures and 1 table, accepted by Nuclear Fusio

The Influence of Information Security Stress on Security Policy Compliance: A Protection Motivation Theory Perspective

The occurrence of security incidents will not only cause substantial loss to the enterprise but also serious damage to goodwill. An enterprise has to formulate and implement effective security policies to reduce the occurrence of security incidents. However, the process of promoting the security policy will put stress on employees. The focus of this paper is whether these pressures will affect staff\u27s compliance with the security policies based on the protection motivation theory. This study uses a survey method and 324 responses are collected. The results show that security task stress and security job stress have a significant impact on the formation of security role stress. Security role stress impacts threat and coping appraisals leading to security compliance

Antibacterial properties of silver nanoparticles in three different sizes and their nanocomposites with a new waterborne polyurethane

Silver nanoparticles (AgNPs) are strong bactericidal agents but they are also cytotoxic. Embedding them in a polymer matrix may reduce their cytotoxic effect. In the present study, AgNPs in three average sizes were tested for their antibacterial activities and cytotoxicity. Nanocomposites from a new waterborne polyetherurethane (PEU) ionomer and AgNPs were prepared without the use of any crosslinker. It was observed that the antibacterial activity of AgNPs against Escherichia coli started at the effective concentration of 0.1–1 ppm, while that against Staphylococcus aureus started at higher concentrations of 1–10 ppm. Cytotoxicity of AgNPs was observed at the concentration of 10 ppm. AgNPs with smaller average size showed greater antibacterial activity as well as cytotoxicity. The PEU synthesized in this study showed high tensile strength, and the addition of AgNPs at all sizes further increased its thermal stability. The delicate surface features of nanophases, however, were only observed in nanocomposites with either small-or medium-sized AgNPs. PEU-Ag nanocomposites had a strong bacteriostatic effect on the growth of E. coli and S. aureus. The proliferation of endothelial cells on PEU-Ag nanocomposites was enhanced, whereas the platelet adhesion was reduced. The expression of endothelial nitric oxide synthase gene was upregulated on PEU-Ag containing small-sized AgNPs (30 ppm) or medium-sized AgNPs (60 ppm). This effect was not as remarkable in nanocomposites from large-sized AgNPs. Overall, nanocomposites from the PEU and 60 ppm of the medium-sized (5 nm) AgNPs showed the best biocompatibility and antibacterial activity. Addition of smaller or larger AgNPs did not produce as substantial an effect in PEU, especially for the larger AgNPs

Calcium Isotope Evolution During Differentiation of Vesta and Calcium Isotopic Heterogeneities in the Inner Solar System

We employed MC-ICP-MS to measure the mass-dependent Ca isotope compositions of Vesta-related meteorites. Eucrites and diogenites show distinct Ca isotope compositions, which is caused by crystallization of isotopically heavy orthopyroxene. The Ca isotope data support a model where the two lithologies are linked, where the diogenites, mainly composed of orthopyroxene crystallized from an eucritic melt. As normal eucrites are the main Ca reservoir on Vesta, their δ44/40Ca values (per mil 44Ca/40Ca ratios relative to NIST 915a) best represents that of bulk silicate Vesta (0.83 ± 0.04‰). This value is different from those of bulk Earth (0.94 ± 0.05‰) and Mars (1.04 ± 0.07‰), suggesting that there exists notable Ca isotope heterogeneity between inner solar system bodies. The δ44/40Ca difference between chondrules and these planets does not support the pebble accretion model as the main mechanism for planetary growth

Mini-conference and related sessions on laboratory plasma astrophysics

This paper provides a summary of some major physics issues and future perspectives discussed in the Mini-Conference on Laboratory Plasma Astrophysics. This mini-conference, sponsored by the Topical Group on Plasma Astrophysics, was held as part of the American Physical Society’s Division of Plasma Physics 2003 Annual Meeting (October 27–31, 2003). Also included are brief summaries of selected talks on the same topic presented at two invited paper sessions (including a tutorial) and two contributed focus oral sessions, which were organized in coordination with the mini-conference by the same organizers. © 2004 American Institute of Physics.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/70409/2/PHPAEN-11-5-2976-1.pd

Increased ATP generation in the host cell is required for efficient vaccinia virus production

To search for cellular genes up-regulated by vaccinia virus (VV) infection, differential display-reverse transcription-polymerase chain reaction (ddRT-PCR) assays were used to examine the expression of mRNAs from mock-infected and VV-infected HeLa cells. Two mitochondrial genes for proteins that are part of the electron transport chain that generates ATP, ND4 and CO II, were up-regulated after VV infection. Up-regulation of ND4 level by VV infection was confirmed by Western blotting analysis. Up-regulation of ND4 was reduced by the MAPK inhibitor, apigenin, which has been demonstrated elsewhere to inhibit VV replication. The induction of ND4 expression occurred after viral DNA replication since ara C, an inhibitor of poxviral DNA replication, could block this induction. ATP production was increased in the host cells after VV infection. Moreover, 4.5 μM oligomycin, an inhibitor of ATP production, reduced the ATP level 13 hr after virus infection to that of mock-infected cells and inhibited viral protein expression and virus production, suggesting that increased ATP production is required for efficient VV production. Our results further suggest that induction of ND4 expression is through a Bcl-2 independent pathway