Water-Trigonelline interactions: Relevance for coffee

The alluring aroma of steaming hot coffee just brewed from freshly roasted beans can drag sleepers from bed and pedestrians into cafés. But underlying this seemingly simple beverage is a profound chemical complexity that demands detailed knowledge of its composition. Trigonelline is an important bioactive component of coffee, being the most substantial element that contributes to undue bitterness in coffee. Its interactions with water are largely unknown, and whether or not this molecule interacts preferably with water through hydrogen bonding, or binds to other trigonelline molecules through electrostatic interactions, is still an open issue. The results of the proposed experiment will shed light on trigonelline-water interactions at the atomistic level, and will provide the required knowledge to improve the extraction efficiency of trigonelline during the coffee making process.