Acceleration of xenon kick-out exchange in a cryptophane host explained by simulation.

The degenerate exchange involving xenon and -cryptophane-222-(OCHCOOH) in basic water is studied. The reaction consists of the intrusion of a xenon atom into a cavity hosting another xenon and the escape of the latter from the cage to reach the aqueous solution. A series of constrained molecular dynamics simulations were performed according to the Blue Moon ensemble method to reconstruct the free-energy profile for the degenerate exchange reaction at ambient temperature.

Onset of Nitriles Hydration with an Environmentally Benign Catalyst: in-Water versus on-Water Conditions.

The reaction yield of nitriles hydration using a catalyst depends on the aqueous medium. Using ab initio molecular dynamics, we probed whether "in-water" (in bulk medium) or "on-water" (at the interface with vacuum) conditions can change the onset of the reaction. Investigating a hydrogen-bond mediated mechanism, the lifetimes of the intermolecular interaction between benzonitrile and choline in the two protocols were compared, and the diffusion of the hydroxide anion around the cyano group was discussed.

Isomer-Dependent Escape Rate of Xenon from a Water-Soluble Cryptophane Cage Studied by Ab Initio Molecular Dynamics.

The escape of xenon from the anti and syn diastereomers of hexacarboxylic-cryptophane-222 in water has been studied by ab initio molecular dynamics simulations. The structures of both complexes, when the xenon atom is trapped inside their cages, have been compared and show no major differences. The free-energy profiles corresponding to the escape reaction have been calculated with the Blue Moon ensemble method using the distance between Xe and the center of mass of the cage as the reaction coordinate.

Multiple TonB homologs are important for carbohydrate utilization by .

The human gut microbiota, including , is required for the degradation of otherwise undigestible polysaccharides. The gut microbiota uses polysaccharides as an energy source, and fermentation products such as short-chain fatty acids are beneficial to the human host. This use of polysaccharides is dependent on the proper pairing of a TonB protein with polysaccharide-specific TonB-dependent transporters; however, the formation of these protein complexes is poorly understood.

A relational framework for microbiome research with Indigenous communities.

Ethical practices in human microbiome research have failed to keep pace with scientific advances in the field. Researchers seeking to 'preserve' microbial species associated with Indigenous groups, but absent from industrialized populations, have largely failed to include Indigenous people in knowledge co-production or benefit, perpetuating a legacy of intellectual and material extraction. We propose a framework centred on relationality among Indigenous peoples, researchers and microbes, to guide ethical microbiome research.