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Data to support study of The Flexibility of Long Chain Substituents Influences Spin-Crossover in Isomorphous Lipid Bilayer Crystals
Get PDFTwo iron complexes are isomorphous but show different spin-state behaviour on cooling. This may be influenced by the packing of alkyl vs alkynyl chains in the solid state
Supporting data for “The role of membrane destabilisation and protein dynamics in BAM catalysed OMP folding”
No full textThe folding of β-barrel outer membrane proteins (OMPs) in Gram-negative bacteria is catalysed by the β-barrel assembly machinery (BAM). How lateral opening in the BamA β-barrel, the core component of BAM, catalyses OMP folding remains unclear, with asymmetry in the depth of BamA potentially playing a role by disrupting membrane stability. Here, we use an anti-BamA monoclonal antibody fragment (Fab1) and two disulphide-crosslinked BAM variants (lid-locked (LL), and POTRA-5-locked (P5L)) to dissect these roles. Despite all being lethal in vivo, we show that all catalyse folding in vitro, albeit less efficiently than wild-type BAM. CryoEM revealed that while Fab1 and BAM-P5L trap an open-barrel state, BAM-LL contains a mixture of closed and contorted, partially-open structures. Finally, all three complexes destabilise the lipid bilayer, while BamA alone does not, highlighting the requirement of the BAM lipoproteins for this function. Together the results provide new insights into the role of BAM structure and lipid dynamics in OMP foldin
Supplementary Data - Statistical emulation of winter ambient fine particulate matter concentrations from emission changes in China
No full textThe trained emulators per grid cell in China that predict ambient fine particulate matter concentrations from emission changes in five anthropogenic sectors
Data to support study of The Effect of Tether Groups on the Spin States of Iron(II)/Bis[2,6-Di(pyrazol-1-yl)pyridine] Complexes
Get PDFThe spin states of iron(II) complexes of 1-bpp derivatives bearing tether group substituents are controlled by the electronic properties of the linker functional group
Dataset supporting the publication “Importance of dynamics in the finite element prediction of plastic damage of polyethylene acetabular liners under edge loading conditions”
No full textThis dataset contains the full set of output values from a modelling study, summarised as follows. After hip replacement, in cases where there is instability at the joint, contact between the femoral head and the acetabular liner can move from the bearing surface to the liner rim, generating edge loading conditions. This has been linked to polyethylene liner fracture and led to the development of a regulatory testing standard (ISO 14242:4) to replicate these conditions. Performing computational modelling alongside simulator testing can provide insight into the complex damage mechanisms present in hard-on-soft bearings under edge loading. The aim of this work was to evaluate the need for inertia and elastoplastic material properties to predict kinematics (likelihood of edge loading) and plastic strain accumulation (as a damage indicator). While a static, rigid model was sufficient to predict kinematics for experimental test planning, the inclusion of inertia, alongside elastoplastic material, was required for prediction of plastic strain behaviour. The delay in device realignment during heel strike, caused by inertia, substantially increased the force experienced during rim loading (e.g. 600 N static rigid, ~1800 N dynamic elastoplastic, in one case). The accumulation of plastic strain is influenced by factors including cup orientation, swing phase force balance, the moving mass, and the design of the device itself. Evaluation of future liner designs could employ dynamic elastoplastic models to investigate the effect of design feature changes on bearing resilience under edge loading
Supplementary Data - Air Pollution from Forest and Vegetation Fires in Southeast Asia Disproportionately Impacts the Poor
No full textEstimates of the impacts of air pollution from vegetation and forest fires on public health in Southeast Asia. The data file contains disease burden estimates (number of premature deaths and disability–adjusted life years) from long-term exposure to ambient fine particulate matter (PM2.5) concentrations and ambient ozone (O3) concentrations simulated by the WRF-Chem air quality model for each country in Southeast Asia. Results are shown for three model simulations (one simulation with all pollution sources included (control), one simulation with fire emissions excluded, and one simulation with all pollution sources and particulate fire emissions scaled upwards by a factor 1.5). Also contained in the data file are simulated annual-mean, population-weighted, ambient PM2.5 concentrations and annual-mean, population-weighted, daily maximum 8-hour O3 concentrations for each country
In situ protein unfolding defines network architecture and mechanics of protein hydrogels - Results and Analysis
No full textA dataset containing the raw data and analysis results of a simulation series designed to investigate the structural characteristics of (BSA) protein-based hydrogel
Flotation using sodium dodecyl sulphate and sodium lauroyl isethionate for rapid dewatering of Mg(OH)2 radwaste suspensions - dataset
Get PDFIn this study, Mg(OH)2 suspensions were floated utilising sodium dodecyl sulphate (SDS) and sodium lauroyl isethionate (SLI) collectors, for rapid dewatering of radwaste suspensions. The following provides a brief description of the included data files: Figure 1, schematic of batch flotation cell used for dispersed air flotation tests. Figure 2 particle size distributions of sonicated Mg(OH)2 dispersions agitated at 900 rpm, change in the d50 particle size with time, and the change in the volume based particle size distribution with time. Figure 3, (A) Two region fitted Freundlich adsorption isotherm including both monolayer and bilayer adsorption profiles for (i) sodium dodecyl sulphate and (ii) sodium lauroyl isethionate collectors on Mg(OH)2. (B) Calculated equilibrium concentration. Figure 4, particle size distributions for Mg(OH)2 suspensions sonicated for 20 minutes, dosed with varied concentrations of SDS and SLI. Figure 5, change in foam height with superficial air velocity for (A) SDS, (B) SLI, and (C) MIBC, and the calculated retention time. Figure 6, the flotation performance with increasing collector concentration for 2.5 vol.% suspensions, as a measure of (A) mass percentage of Mg(OH)2 particles recovered, (B) mass percentage of water remaining in the cell, and (C) the residual Mg(OH)2 concentration. (D) The corresponding mass percentage of water recovered with increasing mass percentage of Mg(OH)2 particles recovered. Figure 7, the effect of collector concentration on the collection efficiency factor. Figure 8, schematic illustrating the mechanistic differences between SDS and SLI collector flotation systems. Also included are datafiles for the Electronic Supplementary Information (ESI) file, Figures S1-S3 respectively
Dataset associated with “Influence of liquid crystallinity and mechanical deformation on the molecular relaxations of an auxetic liquid crystal elastomer”
Get PDFDataset asssociated with 'Using Statistical Shape and Appearance Modelling to characterise the 3D shape and material properties of human lumbar vertebrae: A proof of concept study
No full textThe dataset contains the raw microCT scan data and computational test results and measurements in a spreadsheet carried out in the associated paper. Finite element example models are also included