Ionic liquids (ILs) are a class of molten salts with a collection of exciting properties, which have been employed for wide-ranging applications across chemistry, biology, and materials science. However, their inherently high viscosity hinders the ability of molecular dynamics (MD) simulations to explore their structure-property relationships on large spatiotemporal scales. Coarse-grained (CG) models address this challenge by retaining essential structural features while eliminating some atomic details, significantly reducing computational costs. A team of theoretical chemists presented the latest advances in IL CG models, with particular emphasis on the procedures for developing efficient CG models and parameterization methods with the aid of machine learning models. They also summarized applications of CG models in biological and electrochemical systems. This work was published in Industrial Chemistry & Materials on 09 Jun 2025.

Enzymes are vital to metabolism and drive countless biological processes in humans, plants, and industry. Yet, when overwhelmed by excess substrate, some enzymes slow down — a phenomenon known as substrate inhibition. This can hinder drug effectiveness and industrial efficiency. Researchers at the Technical University of Munich (TUM) have explored this mechanism and found that beta-carotene may help counteract it.