Structural Transitions and Thermally Averaged Infrared Spectra of Small Methanol Clusters

Classical Monte Carlo and molecular dynamics (MD) simulations were carried out to investigate the structures, the infrared spectra, and the rigid-nonrigid transitions of small methanol clusters (CH3OH)n, n=3-6. The study was motivated by experimental results for these clusters from size specific infrared (IR) dissociation spectroscopy. The MD simulations revealed the following transitions: The trimer passes from a rigid ring configuration into a series of nonrigid open chain structures starting at 197 K. For n=4 and 5 such transitions occur between rings and rapidly fluctuating ring structures at T=357 and 243 K, respectively. For n=6 first a pure isomeric transition between the two energetically lowest isomers of S6 and C2 symmetry is found at 35 K, and then a similar transition to a nonrigid behavior as is observed for n=4 and 5 is seen at 197 K. The measured spectral display in all cases the rigid lowest energy configurations

Electromagnetic Transition Strengths in Heavy Nuclei

We calculate reduced B(E2) and B(M1) electromagnetic transition strengths within and between K-bands in support of a recently proposed model for the structure of heavy nuclei. Previously, only spectra and a rough indication of the largest B(E2) strengths were reported. The present more detailed calculations should aid the experimental identification of the predicted $0^+$, $1^+$ and $2^+$ bands and, in particular, act to confirm or refute the suggestion that the model $0^+$ and $2^+$ bands correspond to the well known and widespread beta and gamma bands. Furthermore they pinpoint transitions which can indicate the presence of a so far elusive $1^+$ band by feeding relatively strongly into or out of it. Some of these transitions may already have been measured in $^{230}$Th, $^{232}$Th and $^{238}$U.Comment: 10 pages, 1 Figure, submitted to Physical Review

Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid

Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path integral statistics through the use of analytical continuation techniques. At low fluid densities, the RPMD model substantially underestimates the contribution of delocalized states to the dynamics of the excess electron. However, with increasing solvent density, the RPMD model improves, nearly satisfying analytical continuation constraints at densities approaching those of typical liquids. In the high density regime, quantum dispersion substantially decreases the self-diffusion of the solvated electron. In this regime where the dynamics of the electron is strongly coupled to the dynamics of the atoms in the fluid, trajectories that can reveal diffusive motion of the electron are long in comparison to $\beta\hbar$.Comment: 24 pages, 4 figure

Establishment of leucaena in Australia

Leucaena (Leucaena leucocephala ssp. glabrata) is a highly productive tropical perennial legume used primarily in extensive beef grazing systems across northern Australia. Its productivity provides substantial benefits to grazing businesses and economically significant areas of leucaena have been established in Queensland, with much smaller areas in both the Northern Territory and Western Australia. Specific environmental conditions (particularly soil type) and management practices are required to obtain reliable establishment and high productivity from leucaena-grass grazing systems. Significant research, development and extension have been undertaken in northern Australia, particularly in central Queensland, resulting in management packages which ensure establishment reliability and long-term productivity. However expansion into new areas can be constrained by regionally-specific establishment issues. Adaptation of known establishment and management practices together with research and development are required for leucaena-grass grazing systems in new regions

Bromethalin toxicosis--evaluation of aminophylline treatment and an epidemiolgic assessment

The compound bromethalin is described and characterized in terms of mode of action when used as a rodenticide. It is hypothesized that an antimetabolite which inhibits the conversion of bromethalin to its desmethylbromethalin metabolite could represent a potential treatment for bromethalin toxicosis. An ideal antimetabolite of bromethalin is described, and based on these considerations, aminophylline (theophylline ethylenediamine) was chosen as a potential antimetabolite. In lab trials, aminophylline was administered to rats given a lethal dose of bromethalin, but it was not effective in prolonging rat survival. However, it did result in mean survival time being increase to nearly double. Further studies aminophylline or similar drugs may results in identifying a suitable treatment for bromethalin-induced toxic syndrome

Aprotinin reduces cardiac troponin I release and inhibits apoptosis of polymorphonuclear cells during off-pump coronary artery bypass surgery

Objectives: In addition to blood-sparing effects, aprotinin may have cardioprotective and anti-inflammatory effects during cardiopulmonary bypass-assisted cardiac surgery. In this study, the authors examined whether aprotinin had cardioprotective and/or anti-inflammatory effects in patients undergoing off-pump coronary artery bypass grafting. Design: A prospective randomized clinical trial. Setting: University hospital. Participants: Fifty patients were randomized to control (n = 25) or aprotinin treatment (n = 25) groups. Interventions: Aprotinin was given as a loading dose (2 x 10(6) KIU) followed by a continuous infusion at 5 x 10(5) KIU/h until skin closure. Measurements and Main Results: Blood samples for cardiac troponin I; interleukin-6, interleukin-8, and interleukin-10; tumor necrosis factor a; and elastase were taken after anesthesia induction, completion of revascularization, and 6 hours, 12 hours, and 24 hours after revascularization. Blood samples were taken to assess for apoptosis in polymorphonuclear cells. Baseline plasma levels for cardiac troponin I did not differ between groups but were significantly lower in aprotinin-treated patients at the time of revascularization (P = 0.03) and 6 hours (p = 0.004) and 24 hours (p = 0.03) later. Aprotinin significantly reduced apoptosis in polymorphonuclear cells compared with control-treated patients (p = 0.04). There were no differences in plasma cytokine or elastase levels between groups. Conclusions: The authors conclude that aprotinin reduces perioperative cardiac troponin I release and attenuates apoptosis in polymorphonuclear cells but has no significant effects on plasma cytokine levels in patients undergoing off-pump coronary artery bypass graft surgery

Agricultural Communications: A National Portrait of Undergraduate Courses

Considerable research has been conducted regarding competencies needed by agricultural communication program graduates during the past four decades. However, no studies have considered actual program offerings. This study used a qualitative approach to analyze courses offered in agricultural communication programs in the United States. Using content analysis methods, researchers analyzed published course descriptions and discovered 21 categories among 172 courses. Most popular were writing courses, followed by courses introducing students to the major, internship courses, and writing for publication and graphic design courses. Categories with the fewest offerings included research, study abroad, and international focused courses. Findings from this analysis are consistent with previous literature noting the variety existing in agricultural communication programs at the national level. With the current growth of agricultural communication as an academic discipline and the fundamental role agricultural communicators play in sharing information about key societal issues at a time when agriculture has never been under greater pressure, this study is a first step in creating a national portrait of curricular offerings in agricultural communication programs

ChIPOTle: a user-friendly tool for the analysis of ChIP-chip data

ChIPOTle (Chromatin ImmunoPrecipitation On Tiled arrays) takes advantage of two unique properties of ChIP-chip data: the single-tailed nature of the data, caused by specific enrichment but not specific depletion of genomic fragments; and the predictable enrichment of DNA fragments adjacent to sites of direct protein-DNA interaction. Implemented as a Microsoft Excel macro written in Visual Basic, ChIPOTle uses a sliding window approach that yields improvements in the identification of bona fide sites of protein-DNA interaction