We present the current status of a scalable computing framework to address the need of the multidisciplinary effort to study chemical dynamics. Specifically, we are enabling scientists to process and store experimental data, run large-scale computationally expensive high-fidelity physical simulations, and analyze these results using state-of-the-art data analytics, machine learning, and uncertainty quantification methods using heterogeneous computing resources. We present the results of this framework on a single metadata-driven workflow to accelerate an additive manufacturing use-case.

There is a current need to develop alternative weed management techniques in response to demands for reduction in herbicide use due mainly to health and environmental concerns. Therefore, all possible nonchemical strategies for weed control should be considered, including biological control. Deleterious rhizobacteria (DRB), largely overlooked as potential biological control agents for weeds until recently, are able to colonize root surfaces of weed seedlings and suppress plant growth. Limited field studies indicate that DRB suppressed weed growth, and reduced weed density, biomass, and seed production. In this manner, crops out-compete the suppressed weeds for growth requirements, eliminating the necessity for eradication of weeds in the crop. Establishment of DRB as a viable biological control strategy initially will require integration with other weed control approaches including other biocontrol agents, agrichemicals, and cultural and residue management practices. To achieve success, more in-depth research is needed on ecology of bacteria-plant relationships, mechanisms of action (including characterization of phytotoxins), inocula formulations, and methods to enhance crop competition.

Persistence of the soil seed bank requires both dormancy and resistance to seed decay organisms. However, there is little or no information evaluating biochemical responses of dormant weed seeds to pathogens. Wild oat caryopses were incubated with four pathogenic fungal isolates to evaluate the response of the pathogen defense enzyme, polyphenol oxidase (PPO). Caryopsis PPO activity was induced by three Fusarium spp. isolates previously obtained from whole seeds incubated in the field whereas caryopsis PPO activity was decreased by a Pythium isolate. Fusarium avenaceum isolate F.a.1 caused the greatest PPO induction and was studied in more detail. When whole wild oat seeds were incubated on F.a.1, PPO activity was induced in seeds, hulls (lemma and palea), and caryopses. Incubation of whole seeds on F.a.1 gradually induced caryopsis PPO activity over an 8-d period, whereas incubation of caryopses on F.a.1 over a 4-d period caused a greater and more rapid induction of PPO activity. Very little PPO activity could be leached from untreated caryopses, but nearly all of the induced PPO activity in F.a.1-treated caryopses was readily leached when incubated in buffer. In Western blots, both untreated and F.a.1-treated leachates contained a ∼57-kilodalton (kD) protein, putatively the mature and relatively inactive form of PPO. However, lower molecular weight antigenic proteins between ∼52 and ∼25 kD were strongly induced in F.a.1-treated caryopses, with this induction being correlated with the increase in PPO activity. We hypothesize that dormant weed seeds possess biochemical defenses against pathogens and, more specifically, that proteolysis in the presence of fungal pathogens may release an activated form of PPO from the surface of wild oat caryopses and hulls.

Species co-occurrence is an important ecological research area. Mark-and-recapture studies of mammals allow identification of coexisting species, a necessary step in determining mechanisms enabling habitat sharing. Using data from five 1-ha grids in January 2004 in tropical dry deciduous forest of coastal Colima, Mexico, we detected significantly more interspecific overlap than expected between seven species pairs. Oryzomys couesi shared more stations than expected with Sigmodon mascotensis, Baiomys musculus and Peromyscus perfulvus. Baiomys musculus was associated positively with S. mascotensis and Reithrodontomys fulvescens. Heteromys pictus shared fewer stations than expected with O. couesi and S. mascotensis. For species collectively, there was non-random community structuring, with two grids displaying more species aggregation than expected. While two grids had non-random co-occurrence patterns, three grids did not differ from random, which differs from that reported for mammalian taxa on average. Other small-mammal studies have documented species segregation, while this study detected more positive than negative associations. Similarities in preference and habitat use (or diet) are likely explanations for interspecific overlap patterns at stations and co-occurrence patterns among grids. Simultaneously evaluating associations of species pairs and all species on a grid collectively is novel methodology as applied to mammals, adding to understanding of species co-occurrence.

The use of a gamma radiation process for the elimination of Salmonella from frozen meat is considered with particular reference to the treatment of boned-out horsemeat and kangaroo meat imported into the UK and intended for use as pet meat.

Examination of dose/survival curves produced for several serotypes of Salmonella in frozen meat shows that a radiation dose of 0·6 Mrad. will reduce a population by at least a factor of 105. The influence on the radiation resistance of salmonellas of such factors as preirradiation growth in the meat and temperature during irradiation have been examined and considered. It is also demonstrated with both preinoculated and naturally contaminated meat that postirradiation storage in the frozen state does not lead to the revival of irradiated salmonellas.

The properties of Salmonella survivors deliberately produced in meat using conditions of irradiation designed to simulate a commercial process are studied after six recycling treatments through the process. There were no important changes in characteristics normally used for identification of Salmonella but radiation resistance was lowered. Survivors grown in situ in meat after irradiation showed an abnormally long lag phase, and removal of competitive microflora in meat by the radiation treatment can influence the growth of salmonellas.

Background. Borderline personality disorder (BPD) is often co-morbid with major depression and may complicate its treatment. We were interested in differences in genetic and developmental risk factors between depressed patients with or without a co-morbid BPD.

Method. Out-patients with major depressive disorder were recruited for two treatment trials. Assessment of depressed patients included the assessment of personality disorders, developmental risk factors and DNA samples for genetic analyses.

Results. In each study there was a significant association between the 9-repeat allele of the dopamine transporter (DAT1) and BPD, with odds ratios (OR) >3 and p[les ]0·02. This association remained significant when developmental risk factors for BPD (childhood abuse and neglect and borderline temperament) were also included in the analyses. The OR was even larger in the depressed patients aged [ges ]35 years (OR 9·31, p=0·005).

Conclusion. This replicated association in depressed patients between the 9-repeat allele of DAT1 and BPD may provide clues to understanding the neurobiology of BPD. The finding that the association is larger in the older depressed patients, suggests that the 9-repeat allele may be associated with a poorer prognosis BPD, rather than a young adult limited variant of BPD.