The research focus of Dr. Hegazy is the rational design and optimization of therapeutic compounds using molecular modeling and computational biochemistry methods. She uses molecular dynamics simulations, enhanced sampling simulations and free energy-based lead optimization to study the conformational behavior of prominent drug targets such as nuclear receptors and G Protein-Coupled Receptors (GPCRs) and design modulators that target different conformational states. She employs structure-based and ligand-based approaches for ligand design and optimization and work in close collaboration with biologists for experimental follow-up and validation. Her computational and modeling efforts make valuable contributions to the experimental field through the generation of new testable hypotheses to support the discovery of improved therapies.