Dynamics of Micropollutant Adsorption to Polystyrene Surfaces Probed by Angle-Resolved Second Harmonic Scattering

Angle-resolved second harmonic scattering is used to probe the adsorption dynamics of aqueous cationic and anionic dye molecules onto polystyrene surfaces. The adsorptions of malachite green to negatively charged polystyrene and naphthol yellow S to positively charged polystyrene are both highly favorable, with Î"GAds values of -10.9 ± 0.2 and -10.27 ± 0.09 kcal/mol, respectively. A competitive displacement methodology was employed to obtain values for the adsorption free energies of various smaller neutral organic molecules, including the important micropollutant ascorbic acid, caffeine, and pentoxifylline. For charged adsorbers, electrostatic interactions appear to significantly contribute to adsorption behavior. However, electrostatic repulsion does not necessarily deter the adsorption of molecules with large uncharged moieties (e.g., surfactants). In these cases, the mechanism of adsorption is dominated by van der Waals interactions, with the surface charge playing a relatively minor role

A Stochastic Finite Element Model for the Dynamics of Globular Macromolecules

We describe a novel coarse grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a viscoelastic continuum that is subject to thermal fluctuations. The model includes a non-linear treatment of elasticity and viscosity with thermal noise that is solved using finite element analysis. We have validated the method by demonstrating that the model provides average kinetic and potential energies that are in agreement with the classical equipartition theorem. In addition, we have performed Fourier analysis on the simulation trajectories obtained for a series of linear beams to confirm that the correct average energies are present in the first two Fourier bending modes. We have then used the new modelling method to simulate the thermal fluctuations of a representative protein over 500ns timescales. Using reasonable parameters for the material properties, we have demonstrated that the overall deformation of the biomolecule is consistent with the results obtained for proteins in general from atomistic molecular dynamics simulations

Insights into the Fallback Path of Best-Effort Hardware Transactional Memory Systems

DOI 10.1007/978-3-319-43659-3Current industry proposals for Hardware Transactional Memory (HTM) focus on best-effort solutions (BE-HTM) where hardware limits are imposed on transactions. These designs may show a significant performance degradation due to high contention scenarios and different hardware and operating system limitations that abort transactions, e.g. cache overflows, hardware and software exceptions, etc. To deal with these events and to ensure forward progress, BE-HTM systems usually provide a software fallback path to execute a lock-based version of the code. In this paper, we propose a hardware implementation of an irrevocability mechanism as an alternative to the software fallback path to gain insight into the hardware improvements that could enhance the execution of such a fallback. Our mechanism anticipates the abort that causes the transaction serialization, and stalls other transactions in the system so that transactional work loss is mini- mized. In addition, we evaluate the main software fallback path approaches and propose the use of ticket locks that hold precise information of the number of transactions waiting to enter the fallback. Thus, the separation of transactional and fallback execution can be achieved in a precise manner. The evaluation is carried out using the Simics/GEMS simulator and the complete range of STAMP transactional suite benchmarks. We obtain significant performance benefits of around twice the speedup and an abort reduction of 50% over the software fallback path for a number of benchmarks.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Single-cell lineage tracing in the mammary gland reveals stochastic clonal dispersion of stem/progenitor cell progeny.

The mammary gland undergoes cycles of growth and regeneration throughout reproductive life, a process that requires mammary stem cells (MaSCs). Whilst recent genetic fate-mapping studies using lineage-specific promoters have provided valuable insights into the mammary epithelial hierarchy, the true differentiation potential of adult MaSCs remains unclear. To address this, herein we utilize a stochastic genetic-labelling strategy to indelibly mark a single cell and its progeny in situ, combined with tissue clearing and 3D imaging. Using this approach, clones arising from a single parent cell could be visualized in their entirety. We reveal that clonal progeny contribute exclusively to either luminal or basal lineages and are distributed sporadically to branching ducts or alveoli. Quantitative analyses suggest that pools of unipotent stem/progenitor cells contribute to adult mammary gland development. Our results highlight the utility of tracing a single cell and reveal that progeny of a single proliferative MaSC/progenitor are dispersed throughout the epithelium.This work was supported by a grant from the Medical Research Council programme grant no. MR/J001023/1 (B.L-L. and C.J.W). F.M.D. was funded by a National Health and Medical Research Council CJ Martin Biomedical Fellowship (GNT1071074). O.B.H. was funded by a Wellcome Trust PhD studentship (105377/Z/14/Z)

Effect of varying the concentrations of carbohydrate and milk protein in rehydration solutions ingested after exercise in the heat

The present study investigated the relationship between the milk protein content of a rehydration solution and fluid balance after exercise-induced dehydration. On three occasions, eight healthy males were dehydrated to an identical degree of body mass loss (BML, approximately 1.8 %) by intermittent cycling in the heat, rehydrating with 150 % of their BML over 1 h with either a 60 g/l carbohydrate solution (C), a 40 g/l carbohydrate, 20 g/l milk protein solution (CP20) or a 20 g/l carbohydrate, 40 g/l milk protein solution (CP40). Urine samples were collected pre-exercise, post-exercise, post-rehydration and for a further 4 h. Subjects produced less urine after ingesting the CP20 or CP40 drink compared with the C drink (P<0.01), and at the end of the study, more of the CP20 (59 (SD 12) %) and CP40 (64 (SD 6) %) drinks had been retained compared with the C drink (46 (SD 9) %) (P,0.01). At the end of the study, whole-body net fluid balance was more negative for trial C (2470 (SD 154) ml) compared with both trials CP20 (2181 (SD 280) ml) and CP40 (2107 (SD 126) ml) (P<0.01). At 2 and 3 h after drink ingestion, urine osmolality was greater for trials CP20 and CP40 compared with trial C (P<0.05). The present study further demonstrates that after exercise-induced dehydration, a carbohydrate–milk protein solution is better retained than a carbohydrate solution. The results also suggest that high concentrations of milk protein are not more beneficial in terms of fluid retention than low concentrations of milk protein following exercise-induced dehydration

Assessing the accuracy of quantitative molecular microbial profiling

This is the final version of the article. Available from MDPI via the DOI in this record.The application of high-throughput sequencing in profiling microbial communities is providing an unprecedented ability to investigate microbiomes. Such studies typically apply one of two methods: amplicon sequencing using PCR to target a conserved orthologous sequence (typically the 16S ribosomal RNA gene) or whole (meta)genome sequencing (WGS). Both methods have been used to catalog the microbial taxa present in a sample and quantify their respective abundances. However, a comparison of the inherent precision or bias of the different sequencing approaches has not been performed. We previously developed a metagenomic control material (MCM) to investigate error when performing different sequencing strategies. Amplicon sequencing using four different primer strategies and two 16S rRNA regions was examined (Roche 454 Junior) and compared to WGS (Illumina HiSeq). All sequencing methods generally performed comparably and in good agreement with organism specific digital PCR (dPCR); WGS notably demonstrated very high precision. Where discrepancies between relative abundances occurred they tended to differ by less than twofold. Our findings suggest that when alternative sequencing approaches are used for microbial molecular profiling they can perform with good reproducibility, but care should be taken when comparing small differences between distinct methods. This work provides a foundation for future work comparing relative differences between samples and the impact of extraction methods. We also highlight the value of control materials when conducting microbial profiling studies to benchmark methods and set appropriate thresholds.The authors acknowledge funding from the European Metrology Research Programme joint research project “INFECT MET” (http://infectmet.lgcgroup.com) (an EMRP project, jointly funded by the EMRP participating countries within EURAMET and the European Union) and the UK National Measurement System for funding of this work and for the support of Thomas Laver by the BBSRC Industrial Case Studentship award BB/H016120/1

Plate-impact loading of cellular structures formed by selective laser melting

Studies of the shock loading of porous material have the potential to improve our understanding of factors such as density, crush strength and pore size on energy absorbing capability. Porous components were manufactured using Selective Laser Melting (SLM) in which layers of metal powder are fused together to create a structure specified by an electronic file. Samples have been manufactured in which a lattice is formed by an array of intersecting rods angled at 45 degrees to the surface of a 6 mm thick x ~100 mm diameter disc. The cell size is 1 mm3 and the density is 44.6% of solid. A 100 mm gas gun has been used to impact the porous samples onto solid stainless steel plates. Het-V laser interferometry was used to measure the velocity vs. time profile of the transmitted shock. The experimental results were compared with three dimensional computer predictions. It was found that the simulations reproduced the main features of the experimental record but tended to underestimate the measured velocities, suggesting that the codes were not calculating the energy absorbed by the lattice correctly. Additional calculations were performed with the aim of building a picture of the processes of energy absorption in cellular materials whose structure is varied systematically. These supporting studies suggest a possible explanation for the observed computational/experimental discrepancies. © 2012 British Crown

Investigating the beneficial traits of Trichoderma hamatum GD12 for sustainable agriculture-insights from genomics.

This is the final version of the article. Available from the publisher via the DOI in this record.Trichoderma hamatum strain GD12 is unique in that it can promote plant growth, activate biocontrol against pre- and post-emergence soil pathogens and can induce systemic resistance to foliar pathogens. This study extends previous work in lettuce to demonstrate that GD12 can confer beneficial agronomic traits to other plants, providing examples of plant growth promotion in the model dicot, Arabidopsis thaliana and induced foliar resistance to Magnaporthe oryzae in the model monocot rice. We further characterize the lettuce-T. hamatum interaction to show that bran extracts from GD12 and an N-acetyl-β-D-glucosamindase-deficient mutant differentially promote growth in a concentration dependent manner, and these differences correlate with differences in the small molecule secretome. We show that GD12 mycoparasitises a range of isolates of the pre-emergence soil pathogen Sclerotinia sclerotiorum and that this interaction induces a further increase in plant growth promotion above that conferred by GD12. To understand the genetic potential encoded by T. hamatum GD12 and to facilitate its use as a model beneficial organism to study plant growth promotion, induced systemic resistance and mycoparasitism we present de novo genome sequence data. We compare GD12 with other published Trichoderma genomes and show that T. hamatum GD12 contains unique genomic regions with the potential to encode novel bioactive metabolites that may contribute to GD12's agrochemically important traits.This work was supported by a Biotechnology and Biological Sciences Research Council grant BB/I014691/1 to Murray Grant and Chris R. Thornto

Semantic activation in LSD: evidence from picture naming

Lysergic acid diethylamide (LSD) is a classic psychedelic drug that alters cognition in a characteristic way. It has been suggested that psychedelics expand the breadth of cognition via actions on the central nervous system. Previous work has shown changes in semantic processing under psilocybin (a related psychedelic to LSD) that are consistent with an increased spread of semantic activation. The present study investigates this further using a picture-naming task and the psychedelic, LSD. Ten participants completed the task under placebo and LSD. Results revealed significant effects of LSD on accuracy and error correction that were consistent with an increased spread of semantic activation under LSD. These results are consistent with a generalised “entropic” effect on the mind. We suggest incorporating direct neuroimaging measures in future studies, and to employ more naturalistic measures of semantic processing that may enhance ecological validity