Free Energy Calculations of Serotonin Transporters (SERT)

bJeanThe serotonin transporter (SERT) exists as the primary target for treating depression. We are conducting free energy calculations to find potential inhibitors of SERT. Absolute binding free energy calculations will accurately calculate the binding energy of protein-ligand complexes. Compounds that result in favorable free energy calculations are synthesized and experimental binding assays are performed to validate the calculations. These calculations will help in improving rational drug design by employing computational methods that will aid in understanding drug recognition in treating CNS disorders such as depression, anxiety, and ADHD.

Bernandie Jean, Graduate Student