Early career researchers (ECRs) including Emilia Paone, University of Reggio Calabria, Sofia Morozova, University of Toronto, Mina Gharhemani, Institute for Advanced Studies in Basic Sciences, Corrado Garlisi, Luxembourg Institute of Science and Technology, Dmitry Eremin, University of Southern California, select interesting preprints in the main fields of today's research in the chemical sciences.

Invited by an advisory board led by Mario Pagliaro and Francesco Mauriello, many other ECRs will soon join the community.

The young researchers select and publish on this website each month one or two preprints considered of particular relevance to the chemistry research community. A summary of the selected preprint is published alongside a personal comment of the selector on its significance.

Preprint servers used as preprint sources include ChemRxiv, Preprints, Research Square, SSRN, and Authorea.

Readers interested to remain up-to-date can follow the community on Twitter (@ChemHL).

Highlighted preprints

The first preprint, highlighted by Sofia Morozova, was published in Research Square by Yael Baruch-Shpigler and David Avnir in Research Square on March 2, 2022. The study describes the first encapsulation of glucose oxidase (GOx) within metallic gold.

The entrapment within the Au lattice converts this widely used enzyme into a general saccharide oxidase capable to oxidise (in addition to D-glucose): L-glucose, fructose, xylose,, glucose-6-phosphate, sucrose, lactose, methylglucoside, and the tri-saccharide raffinose. None of these sugars except raffinose has a natural specific oxidase.

The scientists ascribe this astonishing generalization of activity both to the strong protein-gold interactions and to the interactions of co-entrapped CTAB surfactant with gold and with the protein. The 3D entrapment within Au, which is completely different from the typical 2D surface adsorption of enzymes on solid materials, enhances also the thermal and chemical stability of GOx allowing its convenient recyclability.

With continuously improving user-accessible computational resources and availability of software packages for quantum chemical calculations, writes Dmitry Eremin highlighting a preprint posted at ChemRxiv by Markus Bursch, Jan-Michael Mewes, Andreas Hansen, and Stefan Grimme, the authors timely outline the best practice DFT protocols.

Density functional theory (DFT), by far, is the most widely used approach for basic molecular modelling by non-computational chemists. The authors aim to provide extensive guidance on setting up simultaneously cost-efficient and accurate calculations. The introduced conceptual flowchart would facilitate selecting an optimal approach and identifying appropriate computational model chemistry to set up a robust and efficient workflow.