An ECOOP web portal for visualising and comparing distributed coastal oceanography model and in situ data

As part of a large European coastal operational oceanography project (ECOOP), we have developed a web portal for the display and comparison of model and in situ marine data. The distributed model and in situ datasets are accessed via an Open Geospatial Consortium Web Map Service (WMS) and Web Feature Service (WFS) respectively. These services were developed independently and readily integrated for the purposes of the ECOOP project, illustrating the ease of interoperability resulting from adherence to international standards. The key feature of the portal is the ability to display co-plotted timeseries of the in situ and model data and the quantification of misfits between the two. By using standards-based web technology we allow the user to quickly and easily explore over twenty model data feeds and compare these with dozens of in situ data feeds without being concerned with the low level details of differing file formats or the physical location of the data. Scientific and operational benefits to this work include model validation, quality control of observations, data assimilation and decision support in near real time. In these areas it is essential to be able to bring different data streams together from often disparate locations

Increased HIV Incidence in Men Who Have Sex with Men Despite High Levels of ART-Induced Viral Suppression: Analysis of an Extensively Documented Epidemic

Background: There is interest in expanding ART to prevent HIV transmission, but in the group with the highest levels of ART use, men-who-have-sex-with-men (MSM), numbers of new infections diagnosed each year have not decreased as ART coverage has increased for reasons which remain unclear. Methods: We analysed data on the HIV-epidemic in MSM in the UK from a range of sources using an individual-based simulation model. Model runs using parameter sets found to result in good model fit were used to infer changes in HIV-incidence and risk behaviour. Results: HIV-incidence has increased (estimated mean incidence 0.30/100 person-years 1990–1997, 0.45/100 py 1998–2010), associated with a modest (26%) rise in condomless sex. We also explored counter-factual scenarios: had ART not been introduced, but the rise in condomless sex had still occurred, then incidence 2006–2010 was 68% higher; a policy of ART initiation in all diagnosed with HIV from 2001 resulted in 32% lower incidence; had levels of HIV testing been higher (68% tested/year instead of 25%) incidence was 25% lower; a combination of higher testing and ART at diagnosis resulted in 62% lower incidence; cessation of all condom use in 2000 resulted in a 424% increase in incidence. In 2010, we estimate that undiagnosed men, the majority in primary infection, accounted for 82% of new infections. Conclusion: A rise in HIV-incidence has occurred in MSM in the UK despite an only modest increase in levels of condomless sex and high coverage of ART. ART has almost certainly exerted a limiting effect on incidence. Much higher rates of HIV testing combined with initiation of ART at diagnosis would be likely to lead to substantial reductions in HIV incidence. Increased condom use should be promoted to avoid the erosion of the benefits of ART and to prevent other serious sexually transmitted infections

Conditions for the Evolution of Gene Clusters in Bacterial Genomes

Genes encoding proteins in a common pathway are often found near each other along bacterial chromosomes. Several explanations have been proposed to account for the evolution of these structures. For instance, natural selection may directly favour gene clusters through a variety of mechanisms, such as increased efficiency of coregulation. An alternative and controversial hypothesis is the selfish operon model, which asserts that clustered arrangements of genes are more easily transferred to other species, thus improving the prospects for survival of the cluster. According to another hypothesis (the persistence model), genes that are in close proximity are less likely to be disrupted by deletions. Here we develop computational models to study the conditions under which gene clusters can evolve and persist. First, we examine the selfish operon model by re-implementing the simulation and running it under a wide range of conditions. Second, we introduce and study a Moran process in which there is natural selection for gene clustering and rearrangement occurs by genome inversion events. Finally, we develop and study a model that includes selection and inversion, which tracks the occurrence and fixation of rearrangements. Surprisingly, gene clusters fail to evolve under a wide range of conditions. Factors that promote the evolution of gene clusters include a low number of genes in the pathway, a high population size, and in the case of the selfish operon model, a high horizontal transfer rate. The computational analysis here has shown that the evolution of gene clusters can occur under both direct and indirect selection as long as certain conditions hold. Under these conditions the selfish operon model is still viable as an explanation for the evolution of gene clusters

Ocean data dissemination: new challenges for data integration

In the decade since OceanObs `99, great advances have been made in the field of ocean data dissemination. The use of Internet technologies has transformed the landscape: users can now find, evaluate and access data rapidly and securely using only a web browser. This paper describes the current state of the art in dissemination methods for ocean data, focussing particularly on ocean observations from in situ and remote sensing platforms. We discuss current efforts being made to improve the consistency of delivered data and to increase the potential for automated integration of diverse datasets. An important recent development is the adoption of open standards from the Geographic Information Systems community; we discuss the current impact of these new technologies and their future potential. We conclude that new approaches will indeed be necessary to exchange data more effectively and forge links between communities, but these approaches must be evaluated critically through practical tests, and existing ocean data exchange technologies must be used to their best advantage. Investment in key technology components, cross-community pilot projects and the enhancement of end-user software tools will be required in order to assess and demonstrate the value of any new technology

Redox Non-innocence of Thioether Crowns: Elucidation of the Electronic Structure of the Mononuclear Pd(III) Complexes [Pd([9]aneS 3

The Pd(II) complexes [Pd([9]aneS(3))(2)](PF6)(2)center dot 2MeCN (1) ([9]aneS(3) = 1,4,7-trithiacyclononane) and [Pd([18]aneS(6))](PF6)(2) (2) ([18]aneS6 = 1,4,7,10,13,16-hexathiacyclooctadecane) can be oxidized electrochemically or chemically oxidized with 70% HClO4 to [Pd([9]aneS(3))(2)](3+) and [Pd([18]aneS(6))](3+), respectively. These centers have been characterized by single crystal X-ray diffraction, and by UV/vis and multifrequency electron paramagnetic resonance (EPR) spectroscopies. The single crystal X-ray structures of [Pd-III([9]aneS(3))(2)]-(ClO4)(6)center dot(H3O)(3)center dot(H2O)(4) (3) at 150 K and [Pd([18]aneS(6))]-(ClO4)(6)center dot(H5O2)(3) (4) at 90 K reveal distorted octahedral geometries with Pd S distances of 2.3695(8), 2.3692(8), 2.5356(9) and 2.3490(6), 2.3454(5), 2.5474(6) angstrom, respectively, consistent with Jahn-Teller distortion at a low-spin d(7) Pd(III) center. The Pd(II) compound [Pd([9)aneS(3))(2)}(PF6)(2) shows a one-electron oxidation process in MeCN (0.2 M NBu4PF6, 293 K) at E-1/2 = +0.57 V vs. Fc(+)/Fc assigned to a formal Pd(III)/Pd(II) couple. Multifrequency (Q-, X-, S-, and L-band) EPR spectroscopic analysis of [Pd([9]aneS(3))(2))(3+) and [Pd([18]aneS(6))](3+) gives g(iso) = 2.024, vertical bar A(iso(pd))vertical bar = 18.9x 10(-4) cm(-1); g(xx) = 2.046, g(yy) = 2.041, g(zz) = 2.004; vertical bar A(xx(pd))vertical bar = 24 X 10(-4) cm(-1), vertical bar A(yy(Pd))vertical bar = 22 x 10(-4) cm(-1), IA(zz(Pd))vertical bar = 14 x 10(-4) cm(-1), vertical bar a(xx(H))vertical bar = 4 X 10(-4) cm(-1), vertical bar a(yy(H))vertical bar = 5 X 10(-4) cm(-1), vertical bar a(zz(H))vertical bar= 5.5 X 10(-4) cm(-1) for [Pd([9]aneS(3))(2)](3+), and g(iso) = 2.015, broken vertical bar A(iso(pd))vertical bar = 18.8 x 10(-4) cm(-1); g(xx) = 2.048 g(yy) = 2.036, g(zz) = 1.998; vertical bar a(xx(H))vertical bar = 5, la(yy(H))vertical bar = 5, vertical bar a(zz(H))vertical bar = 6 x 10(-4) cm(-1); = vertical bar A(xx(Pd))vertical bar = 23 x 10(-4) cm(-1), vertical bar A(yy(pd))vertical bar = 22 x 10(-4) cm(-1), vertical bar A(zz(pd))vertical bar = 4 X 10(-4) cm(-1) for [Pd([18]aneS(6))](3+). Both [Pd([9]aneS(3))(2)](3+) and [Pd( [18]aneS(6))(3+) exhibit five-line superhyperfme splitting in the g(zz) region in their frozen solution EPR spectra. Double resonance spectroscopic measurements, supported by density functional theory (DFT) calculations, permit assignment of this superhyperfine to through-bond coupling involving four H-1 centers of the macrocyclic ring. Analysis of the spin Hamiltonian parameters for the singly occupied molecular orbital (SOMO) in these complexes gives about 20