Professor Vasco Bonifácio (DBE, iBB), in collaboration with researchers from FCT-NOVA University of Lisbon and the Faculty of Science and Engineering-Maastricht University, published a study in ACS Appl. Polym. Mater., which provides the first demonstration that molecular dynamics simulations can be used as a predictive tool to guide the rational design of molecularly imprinted polymers (MIPs) synthesised in supercritical carbon dioxide (scCO₂). Guided by this computational approach, the researchers developed highly selective MIPs for L-leucine, which were subsequently integrated into thermal biosensors using two different surface-functionalisation strategies. Both sensing platforms enabled selective detection of L-leucine over L-isoleucine with high sensitivity and limits of detection as low as 0.06 mM. The findings open new opportunities for developing selective, sustainable, and scalable thermal biosensing platforms. The paper has been selected as an ACS Editors' Choice®, a distinction highlighting articles of broad scientific interest and impact. See more.