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Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This work presents the first direct comparison between the reflectometry profiles obtained from different all-atom and coarse-grained molecular dynamics simulations.
The E. coli membrane protein ZipA, binds to the tubulin homologue FtsZ, in the early stage of cell division. We isolated ZipA in a Styrene Maleic Acid lipid particle (SMALP) preserving its position and integrity with native E. coli membrane lipids. Direct binding of ZipA to FtsZ is demonstrated, including FtsZ fibre bundles decorated with ZipA. Using Cryo-Electron Microscopy, small-angle X-ray
Real-time Small Angle X-Ray Scattering (SAXS) has been used to investigate the homogeneity of a series of molecular iridium complexes during water oxidation catalysis in aqueous NaIO4 solution through a continuous flow cell. The results obtained for the unstable [Cp*Ir(OH2)3]2+ precursor forming amorphous IrOx nanoparticles (NPs) in-situ validate and complement previous Dynamic Light Scattering (D
Wide-angle neutron scattering experiments combined with Empirical Potential Structural Refinement modelling have been used to study the detailed structure of decyltrimethylammonium bromide (C10TAB) micelles at two different temperatures; 25°C and 50°C and two concentrations; 0.4 and 0.8 M in water. At higher temperature, the micelles become smaller, and fewer counterions bind to the micelle surfac
Research on lipid/drug interactions at the nanoscale underpins the emergence of synergistic mechanisms for topical drug administration. The structural understanding of bio-mimetic systems employing 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) as a lung surfactant model mixed with antibiotics, as well as their biophysical properties, is of critical importance to modulate the effectiveness of
Classical molecular dynamics simulations are a common component of multi-modal analyses of scattering measurements, such as small-angle scattering and diffraction. Users of these experimental techniques often have no formal training in the theory and practice of molecular dynamics simulation, leading to the possibility of these simulations being treated as a `black box' analysis technique. This ar
Films of titanate nanosheets (approx. 1.8-nm layer thickness and 200-nm size) having a lamellar structure can form electrolyte-filled semi-permeable channels containing tetrabutylammonium cations. By evaporation of a colloidal solution, persistent deposits are readily formed with approx. 10-μm thickness on a 6-μm-thick poly(ethylene-terephthalate) (PET) substrate with a 20-μm diameter microhole.
3D foam scaffolds were produced in a "bottom-up" approach from lyophilised cationic cellulose nanofibril (CCNF) dispersions and emulsions (CCNF degree of substitution 23.0 ± 0.9%), using a directional freezing/lyophilisation approach, producing internal architectures ranging from aligned smooth walled micro channels, mimicking vascularised tissue, to pumice-like wall textures, reminiscent of poro
The interfacial nanostructure of the three most widely-studied Deep Eutectic Solvents (DESs), choline chloride:urea (ChCl:Urea), choline chloride:ethylene glycol (ChCl:EG), and choline chloride:glycerol (ChCl:Gly) at a Pt(111) electrode has been studied as a function of applied potential and water content up to 50 wt%. Contact mode atomic force microscope (AFM) force-distance curves reveal that fo
A novel mechanism of heat-triggered gelation for oxidised cellulose nanofibrils (OCNF) is reported. We demonstrate that a synergistic approach combining rheology, small-angle X-ray scattering (SAXS) and saturation transfer difference NMR (STD NMR) experiments enables a detailed characterisation of gelation at different length scales. OCNF dispersions experience an increase in solid-like behaviour
Solvent-induced physical hydrogels of TEMPO-oxidized cellulose nanofibrils (OCNFs) were obtained from aqueous/alcoholic dispersions of fibrils in lower alcohols, namely, methanol, ethanol, 1-propanol and 2-propanol. The sol-gel transition occurs above a critical alcohol concentration of ca. 30 wt% for all alcohols tested. The rheological properties of the hydrogels depend on the nature of the alco
Endosomal entrapment is a key issue for the intracellular delivery of many nano-sized biotherapeutics to their cytosolic or nuclear targets. Photochemical internalisation (PCI) is a novel light-based solution that can be used to trigger the endosomal escape of a range of bioactive agents into the cytosol leading to improved efficacy in pre-clinical and clinical studies. PCI typically depends upon
Pores in the size range 2.0-20 nm are considered mesopores. Using the sol-gel process and a catalog of surfactant molecules, thin films with ordered mesopores can be produced. Films formed by evaporation-induced self-assembly, growth from solution, and other methods such as vapor phase deposition and pulsed laser deposition are examined. The various patterns derived from these approaches are discu
Zwitterionic cellulose nanofibrils (ZCNFs) with an isoelectric point of 3.4 were obtained by grafting glycidyltrimethylammonium chloride onto TEMPO/NaBr/NaOCl-oxidised cellulose nanofibrils. The ZCNF aqueous dispersions were characterized via transmission electron microscopy, rheology and small angle neutron scattering, revealing a fibril-bundle structure with pronounced aggregation at pH 7. Surfa
Emulsions are used widely in formulated consumer products, paints and coatings, foods, and pharmaceutical preparations to name just a few examples. Frequently surfactants are employed as emulsifiers, but the use of particles, including nanoparticles, can offer advantages. Naturally derived, or synthetic, particles that are biodegradable can reduce end-of-life environmental impact, while offering a
Background: Small-angle scattering (SAS) is a powerful technique capable of determining the sample averaged structure of systems within sizes ranging from 1 nm to ~500 nm. This is particularly useful when applied to the study of self-assembled organic systems. Objective: This review article introduces the method of model-dependent analysis of small angle scattering. Method: The underlying mathemat
We present radial velocity follow-up observations of K2-19, a compact planetary system hosting three planets, of which the two larger ones, K2-19b and K2-19c, are close to the 3:2 mean motion resonance. An analysis considering only the radial velocity measurements detects K2-19b, the larger and more massive planet in the system, with a mass of 54.8 ± 7.5M⊕ and provides a marginal detection of K2-1
Pseudohypertrophy of musculus tensor fascia lata presenting as a soft tissue tumor: a case report Conditions presenting as palpable soft tissue masses are a common clinical issue. This case report describes a patient with unilateral pseudohypertrophy of m. tensor fasciae latae, which is an uncommon differential diagnosis for a palpable soft tissue mass. The patient presented a palpable soft tissue
Flicker can be annoying, but above all it can have a negative effect on human health; causing irritation, headaches, eye strain and migraines. With the introduction of LED lamps, flicker has once again become a problem. In addition to the unnecessary suffering caused to individuals, the negative consequences create an obstacle to the wide and rapid adoption of new LED technology and thus also an oFlicker can be annoying, but above all it can have a negative effect on human health; causing irritation, headaches, eye strain and migraines. With the introduction of LED lamps, flicker has once again become a problem. In addition to the unnecessary suffering caused to individuals, the negative consequences create an obstacle to the wide and rapid adoption of new LED technology and thus also an o
