Bethesda, Maryland, United States
• Lab member of the NIH, NIDDK Laboratory of Bioorganic Chemistry • Built 3D-structures of drug candidates (mainly purine agonists/antagonists) • Performed ligand docking at G protein-coupled receptors and analyzed molecular dynamics simulations of the complex to aid the design of novel drugs with improved pharmacological profiles • Refined simulation protocols and homology models, using newly published PDB structures of proteins with high sequence conservation • Probed P2Y14 receptor antagonists' structure-activity relationship, assisting in the wet-lab synthesis of a novel ligand series • Verified compound synthesis using analytical methods, including NMR spectroscopy and high-performance liquid chromatography