It is shown that the quadrature derivatives in some analytical gradients of energies evaluated with a multi-centre radial-angular grid do not vanish even limit an infinitely dense grid, causing severe errors when neglected. The question are those respect to lattice constant crystal or helical angle chain screw-axis symmetry. This contrast atomic gradients, which can be made arbitrarily small by...

Interpretive, front-of-pack (FOP) nutrition labels may encourage reformulation of packaged foods. We aimed to evaluate the effects of the Health Star Rating (HSR), a new voluntary interpretive FOP labelling system, on food reformulation in New Zealand. Annual surveys of packaged food and beverage labelling and composition were undertaken in supermarkets before and after adoption of HSR i.e., 20...

Ligating simple amino alcohol or amino ester monomers containing enantiotopic fluorine substituents to the C-terminus of a helical peptide places the fluorine atoms in diastereotopic environments, and gives two distinct and easily identifiable signals in the (19)F NMR spectrum. In the case of a dynamically inverting helix built from achiral monomers, the chemical shift separation between the (1...

An N-terminal L-α-methylvaline dimer induces complete conformational control over the screw sense of an otherwise achiral helical peptide foldamer formed from the achiral quaternary amino acids Aib and Ac6 c. The persistent right-handed screw-sense preference of the helix enables remote reactive sites to fall under the influence of the terminal chiral residues, and permits diastereoselective re...

Progressive cavity pumps are used in industry for the circulation of high viscosity fluids, such as crude oil and petroleum products, sewage sludge, oils, salt water, wastewater. Also known single screw pumps, these composed a rotor which has shape rounded screw, moves inside rubber stator. The stator an double helical internal surface which, together with rotor, creates that along rotor. movem...

Conformationally mobile oligomers with helical structures, or 'dynamic foldamers', may populate a mixture of screw-sense conformers whose relative proportion has been used as a means of communicating information on a molecular scale. The dibenzazepinyl urea provides a means of quantifying both the sense and degree of this screw-sense preference through a combination of circular dichroism (CD) a...

Voltage-gated ion channels are key players in fast neuronal signalling. Detailed knowledge about channel gating is essential for our understanding of channel function in general and of drug action of channels in particular. Despite a number of recent atomic channel structures, the opening of voltage-gated channels is the subject of heated debates. Here we will discuss two of the controversies: ...