Tuning biexciton binding and anti-binding in core/shell quantum dots

We use a path integral quantum Monte Carlo method to simulate excitons and biexcitons in core shell nanocrystals with Type-I, II and quasi-Type II band alignments. Quantum Monte Carlo techniques allow for all quantum correlations to be included when determining the thermal ground state, thus producing accurate predictions of biexciton binding. These subtle quantum correlations are found to cause the biexciton to be binding with Type-I carrier localization and strongly anti-binding with Type-II carrier localization, in agreement with experiment for both core shell nanocrystals and dot in rod nanocrystal structures. Simple treatments based on perturbative approaches are shown to miss this important transition in the biexciton binding. Understanding these correlations offers prospects to engineer strong biexciton anti-binding which is crucial to the design of nanocrystals for single exciton lasing applications.Comment: 10 pages, 11 figure

Watershed-scale impacts of stormwater green infrastructure on hydrology, nutrient fluxes, and combined sewer overflows in the mid-Atlantic region

AbstractStormwater green infrastructure (SGI), including rain gardens, detention ponds, bioswales, and green roofs, is being implemented in cities across the globe to reduce flooding, combined sewer overflows, and pollutant transport to streams and rivers. Despite the increasing use of urban SGI, few studies have quantified the cumulative effects of multiple SGI projects on hydrology and water quality at the watershed scale. To assess the effects of SGI, Washington, DC, Montgomery County, MD, and Baltimore County, MD, were selected based on the availability of data on SGI, water quality, and stream flow. The cumulative impact of SGI was evaluated over space and time by comparing watersheds with and without SGI, and by assessing how long-term changes in SGI impact hydrologic and water quality metrics over time. Most Mid-Atlantic municipalities have a goal of achieving 10–20% of the landscape drain runoff through SGI by 2030. Of these areas, Washington, DC currently has the greatest amount of SGI (12.7% of the landscape drained through SGI), while Baltimore County has the lowest (7.9%). When controlling for watersheds size and percent impervious surface cover, watersheds with greater amounts of SGI have less flashy hydrology, with 44% lower peak runoff, 26% less frequent runoff events, and 26% less variable runoff. Watersheds with more SGI also show 44% less NO3− and 48% less total nitrogen exports compared to watersheds with minimal SGI. There was no significant reduction in phosphorus exports or combined sewer overflows in watersheds with greater SGI. When comparing individual watersheds over time, increases in SGI corresponded to non-significant reductions in hydrologic flashiness compared to watersheds with no change in SGI. While the implementation of SGI is somewhat in its infancy in some regions, cities are beginning to have a scale of SGI where there are statistically significant differences in hydrologic patterns and water quality

Measuring and statistically testing the size of the effect of a chemical compound on a continuous in-vitro pharmacological response through a new statistical model of response detection limit

This is an Accepted Manuscript of an article published by Taylor & Francis in the Journal of Biopharmaceutical Statistics in June 2015, available online: http://www.tandfonline.com/10.1080/10543406.2014.920871.Biomolecular screening research frequently searches for the chemical compounds that are most likely to make a biochemical or cell-based assay system produce a strong continuous response. Several doses are tested with each compound and it is assumed that, if there is a dose-response relationship, the relationship follows a monotonic curve, usually a version of the median-effect equation. However, the null hypothesis of no relationship cannot be statistically tested using this equation. We used a linearized version of this equation to define a measure of pharmacological effect size, and use this measure to rank the investigated compounds in order of their overall capability to produce strong responses. The null hypothesis that none of the examined doses of a particular compound produced a strong response can be tested with this approach. The proposed approach is based on a new statistical model of the important concept of response detection limit, a concept that is usually neglected in the analysis of dose-response data with continuous responses. The methodology is illustrated with data from a study searching for compounds that neutralize the infection by a human immunodeficiency virus of brain glioblastoma cells

Filling of three-dimensional space by two-dimensional sheet growth.

Models of three-dimensional space filling based on growth of two-dimensional sheets are proposed. Beginning from planar Eden-style growth of sheets, additional growth modes are introduced. These enable the sheets to form layered or disordered structures. The growth modes can also be combined. An off-lattice kinetic Monte Carlo-based computer algorithm is presented and used to study the kinetics of the new models and the resulting structures. It is possible to study space filling by two-dimensional growth in a three-dimensional domain with arbitrarily oriented sheets; the results agree with previously published models where the sheets are only able to grow in a limited set of directions. The introduction of a bifurcation mechanism gives rise to complex disordered structures that are of interest as model structures for the mesostructure of calcium silicate hydrate in hardened cement paste.This research was supported by the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement 264448. AFR was supported by EPSRC grant EP/H035397/1.This is the author accepted manuscript. The final version is available from APS via http://dx.doi.org/10.1103/PhysRevE.92.04210

Biochemical and genetic analysis of Ecm14, a conserved fungal pseudopeptidase

© 2020, The Author(s). Background: Like most major enzyme families, the M14 family of metallocarboxypeptidases (MCPs) contains a number of pseudoenzymes predicted to lack enzyme activity and with poorly characterized molecular function. The genome of the yeast Saccharomyces cerevisiae encodes one member of the M14 MCP family, a pseudoenzyme named Ecm14 proposed to function in the extracellular matrix. In order to better understand the function of such pseudoenzymes, we studied the structure and function of Ecm14 in S. cerevisiae. Results: A phylogenetic analysis of Ecm14 in fungi found it to be conserved throughout the ascomycete phylum, with a group of related pseudoenzymes found in basidiomycetes. To investigate the structure and function of this conserved protein, His6-tagged Ecm14 was overexpressed in Sf9 cells and purified. The prodomain of Ecm14 was cleaved in vivo and in vitro by endopeptidases, suggesting an activation mechanism; however, no activity was detectable using standard carboxypeptidase substrates. In order to determine the function of Ecm14 using an unbiased screen, we undertook a synthetic lethal assay. Upon screening approximately 27,000 yeast colonies, twenty-two putative synthetic lethal clones were identified. Further analysis showed many to be synthetic lethal with auxotrophic marker genes and requiring multiple mutations, suggesting that there are few, if any, single S. cerevisiae genes that present synthetic lethal interactions with ecm14Δ. Conclusions: We show in this study that Ecm14, although lacking detectable enzyme activity, is a conserved carboxypeptidase-like protein that is secreted from cells and is processed to a mature form by the action of an endopeptidase. Our study and datasets from other recent large-scale screens suggest a role for Ecm14 in processes such as vesicle-mediated transport and aggregate invasion, a fungal process that has been selected against in modern laboratory strains of S. cerevisiae

The manifest association structure of the single-factor model: insights from partial correlations

The association structure between manifest variables arising from the single-factor model is investigated using partial correlations. The additional insights to the practitioner provided by partial correlations for detecting a single-factor model are discussed. The parameter space for the partial correlations is presented, as are the patterns of signs in a matrix containing the partial correlations that are not compatible with a single-factor model

A geometrical model of softwood anatomy for fluid mechanics simulations

This paper demonstrates a model of softwood geometry that can be used for multiscale modelling of the longitudinal movement of water through spruce wood. Previous results obtained from a high resolution X-ray CT scan and subsequent image analysis of a large number of Norway spruce tracheids were here used to produce a model that can represent the variability in wood anatomy found within a timber joist or log. A demonstration of that model is given

Evidence of continued injecting drug use after attaining sustained treatment-induced clearance of the hepatitis C virus: implications for reinfection

Background: People who inject drugs (PWID) are at the greatest risk of hepatitis C virus (HCV) infection, yet are often denied immediate treatment due to fears of on-going risk behaviour. Our principal objective was to examine evidence of continued injecting drug use among PWID following successful treatment for HCV and attainment of a sustained viral response (SVR). Methods: PWID who attained SVR between 1992 and June 2012 were selected from the National Scottish Hepatitis C Clinical Database. Hospitalisation and mortality records were sourced for these patients using record linkage techniques. Our primary outcome variable was any hospitalisation or death, which was indicative of injecting drugs post-SVR. Results: The cohort comprised 1170 PWID (mean age at SVR 39.6y; 76% male). The Kaplan Meier estimate of incurring the primary outcome after three years of SVR was 10.59% (95% CI, 8.75–12.79) After adjusting for confounding, the risk of an injection related hospital episode or death post-SVR was significantly increased with advancing year of SVR: AHR:1.07 per year (95% CI, 1.01–1.14), having a pre-SVR acute alcohol intoxication-related hospital episode: AHR:1.83 (95% CI, 1.29–2.60), and having a pre-SVR opiate or injection-related hospital episode: AHR:2.59 (95% CI, 1.84–3.64). Conclusion: Despite attaining the optimal treatment outcome, these data indicate that an increasing significant minority of PWID continue to inject post-SVR at an intensity which leads to either hospitalisation or death and increased risk of reinfection