As a computational medicinal chemistry group, we investigate interactions between molecules and their biological targets, as well as molecular structures, dynamics, and functions. We gain insights into binding mechanisms and compound properties, behavior, and affinity using a range of molecular modeling techniques. For example, molecular dynamics simulations are used to examine molecular behavior and interactions over time, supporting the analysis of binding stability and conformational dynamics. Docking studies are integral to our work, including rigorous virtual screening studies used to evaluate large numbers of compounds and prioritize candidates for further investigation. These computer-guided approaches provide structural and mechanistic insight to support lead identification and early-stage research decisions in drug discovery. Additional techniques in our lab include pharmacophore modeling, binding free energy calculations, property prediction, binding site prediction, homology modeling, and reverse docking. Our lab employs structure- and ligand-based methods within rational drug discovery research. We collaborate with multidisciplinary teams, contributing molecular modeling expertise to address complex research questions.