Free Energy Calculations

In my group, we explore the free energy profiles of processes and reactions under full solvent influence by using metadynamics. We have developed a new simulation protocol, called “HyAIMD” (Hybrid AIMD), which effectively blocks unwanted side-reactions in AIMD-based metadynamics. With this approach, we were able to cor­rectly predict the product ratio and selectivity of an enantiose­lective organocat­alytic aldol reaction in explicit solvent.