The members of the Department of Complex Matter at the Jožef Stefan Institute doc. dr. Alenka Mertelj and dr. Nerea Sebastián, together with Richard J. Mandle for the University of Leeds and Josu Martinez-Perdiguero from the University of the Basque Country have recently published an article in Nature Communications with the title On the molecular origins of the splay nematic phase. Polar nematic phases have been long-time predicted, but have only been experimentally realized recently. In this paper, the authors compare, both experimentally and by means of molecular dynamic simulations, two materials with similar chemical structure and demonstrate that a subtle molecular change enables denser packing when they exhibit polar order. Such reduction of the excluded volume lies in the origin of the polar nematic phase. This contribution shows how MD simulations can be used for molecular design, by predicting and identifying candidate materials for the polar or its precursor nematic phases.