Artificial bees collect diverse conformers of small organic molecules†

Abstract

The conformational mobility of organic molecules, defined as the variability of practically accessible conformers, plays a critical role in determining electronic, chemical, and physical properties within computational methods. At the same time, there is a challenge in identifying a compact set of global and local conformers for a comprehensive description of the potential energy surface. Here, we apply a nature-inspired algorithm based on the artificial bee colony optimizer that enables the discovery of conformers in both gas and condensed phases at the level of state-of-the-art models. We hope that our approach will allow researchers to take the next step in organic crystal packing studies by expanding the diversity of the conformational set.