Reversing selectivity of bambusuril macrocycles toward inorganic anions by installing spacious substituents on their portals.

Two chiral bambusurils, which are diastereomers to each other, show remarkable differences in their binding affinity and selectivity toward inorganic anions as determined by isothermal titration calorimetry. These differences are explained by quantum-chemical calculations.

Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution.

It is established that the rates of solvent exchange at interfaces correlate with the rates of a number of mineral reactions, including growth, dissolution and ion sorption. To test if solvent exchange is limiting these rates, quasi-elastic neutron scattering (QENS) is used here to benchmark classical molecular dynamics (CMD) simulations of water bound to nanoparticulate calcite. Four distributions of solvent exchanges are found with residence times of 8.

Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst.

Computational design of protein catalysts with enhanced stabilities for use in research and enzyme technologies is a challenging task. Using force-field calculations and phylogenetic analysis, we previously designed the haloalkane dehalogenase DhaA115 which contains 11 mutations that confer upon it outstanding thermostability ( = 73.5 °C; Δ > 23 °C).

Phase-transfer extraction for the fast quantification of perchlorate anions in water.

Supramolecular approaches for the quantitative anion analysis in water remain scarce due to the lack of receptors that effectively bind anions in this medium. Herein, we present a novel, fast and easy, supramolecular approach for a selective and quantitative analysis of perchlorate anions in water, coupling the UV-Vis spectroscopic method and phase-transfer extraction of anions by a water-insoluble anion receptor.