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Data to support study of Iron(II) Complexes of 4-(Alkyldisulfanyl)-2,6-di(pyrazolyl)pyridine Derivatives. Correlation of Spin-Crossover Cooperativity with Molecular Structure Following Single-Crystal-to-Single-Crystal Desolvation
Get PDF[Fe(L1)2]X2 (1X2) form mixtures of solvated phases from acetone/diethyl ether, which transform to the same solvent-free material 1X2·sf upon mild heating. 1X2·sf exhibit abrupt spin-transitions with up to 38 K thermal hysteresis
Benchmark testing networks and figure files
No full textMatlab code and data to produce the figures in "Micro-scale foundation with error quantification for the approximation of dynamics on networks", Communications Physics, 2022, https://doi.org/10.1038/s42005-022-00834-
Greenland ice-marginal lakes: present and future status dataset
No full textIce-marginal lakes can affect glacier dynamics but are ignored in studies of the evolution of the Greenland ice sheet (GrIS) and of peripheral mountain glaciers and ice caps (PGICs). Here we show that lakes occupy 10 % of the GrIS ice margin and occur on 5 % of PGICs. Ice velocity at the GrIS margin is enhanced by ~ 25 % at lakes versus on land. Mean ice discharge into lakes is ~ 4.9 Gt.yr, which is ~1 % of ice discharged through marine termini. We locate thousands of subglacial overdeepenings within which 7,404 km2 of future lakes could form, all of which will be ice-marginal at some time. Future lakes in the west and east will be restricted to the margin of the GrIS and within alpine valleys, respectively. This status and possible future leads us to contend that lakes should be incorporated into projections of Greenland ice loss
Simulation data from the publication "Characterization of the membrane interactions of phospholipase Cγ reveals key features of the active enzyme"
No full textA repository of simulation data from the publication "Characterization of the membrane interactions of phospholipase Cγ reveals key features of the active enzyme". PLCγ enzymes are autoinhibited in resting cells and form key components of intracellular signaling that are also linked to disease development. Insights into physiological and aberrant activation of PLCg require understanding of an active, membrane bound form, that can hydrolyse inositol-lipid substrates. Here we demonstrate that PLCγ1 cannot bind membranes unless the autoinhibition is disrupted. Through extensive MD simulations and experimental evidence, we characterise membrane binding by the catalytic core domains and reveal novel sites of lipid interaction. The identified sites act in synergy, overlap with autoinhibitory interfaces and are shown to be critical for the phospholipase activity in cells. This work provides direct evidence that PLCγ1 is inhibited through obstruction of its membrane-binding surfaces by the regulatory region and that activation must shift PLCγ1 to a conformation competent for membrane binding. Knowledge of the critical sites of membrane interaction extends the mechanistic framework for activation, dysregulation, and therapeutic intervention. This dataset contains:
- DATASET1: coarse-grained MD simulation data for the binding of the WT PLCγ1 core domains to a model membrane
- DATASET 2: coarse-grained MD simulation data for the binding of a mutant (clone E) variant of the PLCγ1 core domains to a model membrane
- DATASET 3: coarse-grained MD simulation data for the binding of the SH3 domain of PLCγ1 to a model membrane
- DATASET 4: coarse-grained MD simulation data for the binding of the tandem nSH2-cSH3 domains of PLCγ1 to a model membrane
- DATASET 5: coarse-grained MD simulation data for the binding of the sPH domain of PLCγ1 to a model membrane
- DATASET 6: atomistic MD simulation data of the membrane bound state of the wild-type (WT) core domain
Dataset for "Rectangle-triangle soft-matter quasicrystals with hexagonal symmetry"
No full textEach file consists of a list of density values at the grid points, on a 1:sqrt(3) periodic domain
NMR spectral measurements
No full textThe article, "A study of the interaction between TMAO and urea in water using NMR spectroscopy" featured a number of figures and graphs. This dataset provides tables of data that underly these figures including details of individual experimental repeats in addition to the summation presented in the main text
Strain-coupled domains in BaTiO3(111)-CoFeB heterostructures dataset
No full textThe dataset represents imaging and magnetic characterization of CoFeB thin film deposited onto a BaTiO3 (111)-oriented substrate using a polarized microscope. Included in this are images of ferroelectric domains from the BaTiO3 substrate, magnetic domains from the CoFeB thin film and hysteresis loops obtained by a magneto-optic Kerr measurement restricted to regions of the CoFeB film coupled to singular ferroelectric domains. Alongside this are the input files used to simulate the micromagnetic characteristics using the results obtained as a result of this imaging and characterization
Supporting data for "Tuning the rate of aggregation of hIAPP into amyloid using small-molecule modulators of assembly"
No full textHuman islet amyloid polypeptide (hIAPP) self-assembles into amyloid fibrils which deposit in pancreatic islets of type 2 diabetes (T2D) patients. Here, we applied chemical kinetics to study the mechanism of amyloid assembly of wild-type hIAPP and its more amyloidogenic natural variant S20G. We also report the discovery of two structurally distinct small-molecule modulators of hIAPP assembly
Ethnic minority female health and social care workers’ experiences with face masks
Get PDFThis preliminary study focused on UK ethnic minority female health and social care workers’ experiences with face masks to gather information on safety and suitability of face masks. Ethical approval from the University of Leeds Engineering and Physical Sciences Faculty Research Ethics Committee was granted. An online survey was completed by 33 UK ethnic minorities female health care workers sharing their experiences for using standard surgical mask and/or respirator mask. The participants were recruited through social media. The results were analysed in Microsoft excel
Data to support study of Heteroleptic Iron(II) Complexes of Chiral 2,6-Bis(oxazolin-2-yl)-pyridine (PyBox) and 2,6-Bis(thiazolin-2-yl)pyridine Ligands ‒ the Interplay of Two Different Ligands on the Metal Ion Spin State
Get PDFThe spin-crossover properties of [Fe(LR)L][ClO4]2 (LR = a chiral PyBox {L1R} or ThioPyBox {L2R} derivative) show subtle differences depending on the tridentate ‘L’ co-ligand