The long-term goal of my research program is to gain mechanic insight into the structure, dynamics and function of important biomolecules that are prominent drug targets. The mechanic insight has direct translational relevance, because it enables the rational discovery of improved agents to treat underlying diseases. My current research focuses on identifying selective ligands against drug targets such as DNA quadruplexes and G-protein-coupled receptors using a hierarchical virtual screening protocol including docking, molecular dynamics simulation and free energy perturbation methods.