Non-Empirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

Using a non-empirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO-LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil). Our calculations demonstrate that a physically-motivated, first-principles tuned DFT approach accurately reproduces results from both experimental benchmarks and more computationally intensive techniques such as many-body GW theory. Furthermore, in the same set of nucleobases, we show that the non-empirical range-separated procedure also leads to significantly improved results for excitation energies compared to conventional DFT methods. The present results emphasize the importance of a non-empirically tuned range-separation approach for accurately predicting both fundamental and excitation gaps in DNA and RNA nucleobases.Comment: Accepted by the Journal of Chemical Theory and Computatio

Residual Action of Slow Release Systemic Insecticides on \u3ci\u3eRhopalosiphum Padi\u3c/i\u3e (Homoptera: Aphididae) on Wheat

Slow release formulations of acephate and carbofuran encapsulated in pearl corn­ starch or corn flour granules were applied to the soil at seeding time of potted \u27Caldwell\u27 wheat in the laboratory. Dosages of these insecticides were adjusted to a standard of IO kg/ha of a 10 10 granular formulation of carbofuran. The residual action of these insecticide treatments against Rhopalosiphum padi were compared with those obtained with that of carbofuran 150 at corresponding dosages and foliar sprays of solutions of acephate (25 10 EC) at 0.2 10 and carbofuran (4F) at 1.25 10, applied 12 d after seedling emergence. The residual action of carbofuran 150, which controlled R. padi since seedling emergence, lasted 28.5 d. The slow release granular formulations of carbofuran began to provide control (\u3e 50 10 aphid mortality) on days 13.3 and 17.9 after seeding. They controlled the insect until days 31.6 and 35.5 after seeding. The two corresponding granular formulations of acephate began to provide control on days 15.0 and 17.0 after seeding and con­ trolled the aphids until days 31.5 and 32.8 after seeding. The foliar sprays of acephate and carbofuran provided control for 18.3 and 36.2 d from application, respectively. The slow release granular formulations provided control of R. padi, an important vector of barley yellow dwarf virus, during early. stages of wheat development

Two systems developed for purifying inert atmospheres

Two systems, one for helium and one for argon, are used for purifying inert atmospheres. The helium system uses an activated charcoal bed at liquid nitrogen temperature to remove oxygen and nitrogen. The argon system uses heated titanium sponge to remove nitrogen and copper wool beds to remove oxygen. Both use molecular sieves to remove water vapor

A fast and robust numerical scheme for solving models of charge carrier transport and ion vacancy motion in perovskite solar cells

Drift-diffusion models that account for the motion of both electronic and ionic charges are important tools for explaining the hysteretic behaviour and guiding the development of metal halide perovskite solar cells. Furnishing numerical solutions to such models for realistic operating conditions is challenging owing to the extreme values of some of the parameters. In particular, those characterising (i) the short Debye lengths (giving rise to rapid changes in the solutions across narrow layers), (ii) the relatively large potential differences across devices and (iii) the disparity in timescales between the motion of the electronic and ionic species give rise to significant stiffness. We present a finite difference scheme with an adaptive time step that is posed on a non-uniform staggered grid that provides second order accuracy in the mesh spacing. The method is able to cope with the stiffness of the system for realistic parameters values whilst providing high accuracy and maintaining modest computational costs. For example, a transient sweep of a current-voltage curve can be computed in only a few minutes on a standard desktop computer.Comment: 22 pages, 8 figure

Congenital imperforate hymen with hydrocolpos and hydronephrosis associated with severe hydramnios and increase of maternal ovarian steroidogenic enzymes

This is a clinical research paperStudy Objective: To study clinical features of patient presented with severe hydramnios, associated with hydronephrosis, that was antenatally diagnosed and has been successfully treated immediately after birth. At a molecular level, we investigated the gene expression of key steroidogenic enzymes from the maternal ovary. Design: Ultrasound scan,MRI, semi-quantitativeRT-PCR Setting: The patient was admitted to the University Hospital, University of Crete, Medical School, Greece, where all clinical data has been obtained. Gene expression studies took place at Biosciences, Brunel University, UK. Results: Semi-quantitative RT-PCR analyses revealed that there is upregulation of key steroidogenic genes in the maternal ovary, including steroidogenic acute regulatory protein, and the cytochrome P450 heme-containing proteins CYP11A, CYP17 and CYP19. From a clinical perspective, the prenatal ultrasound scan and MRI findings showed a multicystic pelvic mass, bilateral hydronephrosis and prior to delivery severe polyhydramnios. Conclusion: This clinical case is the only one that we have found in the current literature where congenital imperforate hymen accompanied with hematocolpos is associated with renal obstruction in combination with polyhydramnios and increase in maternal steroidogenic enzymes

Expression of membrane and nuclear progesterone receptors in two human placental choriocarcinoma cell lines (JEG-3 and BeWo): Effects of syncytialization

This article has been made available through the Brunel Open Access Publishing Fund and is available from the specified link - Copyright @ 2011 Spandidos Publications Ltd.A vital function of the human placenta is to produce steroid hormones such as progesterone, which are essential for the maintenance of pregnancy and the onset of parturition. Although choriocarcinoma cell lines are valuable placental models for investigations of steroid hormone actions, little is known about the expression of progesterone receptors (PRs) in these cell lines. Therefore, in this study, the expression of membrane and nuclear PRs was investigated in cultures of fusigenic (BeWo) and non-fusigenic (JEG-3) human choriocarcinoma cell lines. In addition, the effects of an inducer of syncytialization (forskolin) on the PR expression in BeWo cells were assessed. Quantitative RT-PCR revealed that in fully syncytialized BeWo cells (treated with 50 mu M forskolin for 72 h) there was a significant down-regulation of mPR alpha and up-regulation of mPR beta and of the progesterone membrane component-1 (PGRMC1) when compared with non-syncytialized BeWo cells. Expression of all the mPR and PGRMC1 mRNAs was significantly lower in JEG-3 cells compared to non-syncytialized BeWo cells. Interestingly, expression of PR-B was unaltered between the two BeWo states but was significantly higher in JEG-3 cells. Immunofluorescence analysis revealed that mPR proteins are differentially expressed in these choriocarcinoma cell lines as well as in the human placenta. The data demonstrate that human choriocarcinoma cell lines have a complex system of progesterone signalling involving multiple classes of PRs. The finding that syncytialization is accompanied by changes in the expression of these receptors may suggest that this process influences progesterone signalling

Clustering Phase Transitions and Hysteresis: Pitfalls in Constructing Network Ensembles

Ensembles of networks are used as null models in many applications. However, simple null models often show much less clustering than their real-world counterparts. In this paper, we study a model where clustering is enhanced by means of a fugacity term as in the Strauss (or "triangle") model, but where the degree sequence is strictly preserved -- thus maintaining the quenched heterogeneity of nodes found in the original degree sequence. Similar models had been proposed previously in [R. Milo et al., Science 298, 824 (2002)]. We find that our model exhibits phase transitions as the fugacity is changed. For regular graphs (identical degrees for all nodes) with degree k > 2 we find a single first order transition. For all non-regular networks that we studied (including Erdos - Renyi and scale-free networks) we find multiple jumps resembling first order transitions, together with strong hysteresis. The latter transitions are driven by the sudden emergence of "cluster cores": groups of highly interconnected nodes with higher than average degrees. To study these cluster cores visually, we introduce q-clique adjacency plots. We find that these cluster cores constitute distinct communities which emerge spontaneously from the triangle generating process. Finally, we point out that cluster cores produce pitfalls when using the present (and similar) models as null models for strongly clustered networks, due to the very strong hysteresis which effectively leads to broken ergodicity on realistic time scales.Comment: 13 pages, 11 figure

Systematic derivation of a surface polarization model for planar perovskite solar cells

Increasing evidence suggests that the presence of mobile ions in perovskite solar cells can cause a current-voltage curve hysteresis. Steady state and transient current-voltage characteristics of a planar metal halide CH$_3$NH$_3$PbI$_3$ perovskite solar cell are analysed with a drift-diffusion model that accounts for both charge transport and ion vacancy motion. The high ion vacancy density within the perovskite layer gives rise to narrow Debye layers (typical width $\sim$2nm), adjacent to the interfaces with the transport layers, over which large drops in the electric potential occur and in which significant charge is stored. Large disparities between (I) the width of the Debye layers and that of the perovskite layer ($\sim$600nm) and (II) the ion vacancy density and the charge carrier densities motivate an asymptotic approach to solving the model, while the stiffness of the equations renders standard solution methods unreliable. We derive a simplified surface polarisation model in which the slow ion dynamic are replaced by interfacial (nonlinear) capacitances at the perovskite interfaces. Favourable comparison is made between the results of the asymptotic approach and numerical solutions for a realistic cell over a wide range of operating conditions of practical interest.Comment: 32 pages, 7 figure

M-grid: Using Ubiquitous Web Technologies to create a Computational Grid

There are many potential users and uses for grid computing. However, the concept of sharing computing resources excites security concerns and, whilst being powerful and flexible, at least for novices, existing systems are complex to install and use. Together these represent a significant barrier to potential users who are interested to see what grid computing can do. This paper describes m-grid, a system for building a computational grid which can accept tasks from any user with access to a web browser and distribute them to almost any machine with access to the internet and manages to do this without the installation of additional software or interfering with existing security arrangements