Quantum mechanical simulation of fluorine-containing biomolecules

Project Description Biologists and medicinal chemists have long been interested in fluorine-containing amino acids due to their unique biological activities and pharmaceutical properties. In this project, we will conduct quantum mechanical calculations on a library of fluorine-containing amino acids that act as mimics of naturally occurring counterparts. Facilitated by high-performance computing resources available through CAREERS, we will compute the physicochemical properties of these fluorinated molecules using high-level density-functional theory (DFT). We will further compare the simulation results with experimental observations from the literature as well as from our group, from which we will establish a model allowing for correlating calculations with experimental results. We anticipate that this data-driven, computational experiment hybrid approach will enable the accurate prediction of important properties of fluorine-containing amino acids for drug design purposes at the molecular level.