The main focus of Sensoy’s Lab is to understand underlying molecular mechanisms of biologically relevant processes, determine allosteric regions involved in the mechanism and design effective therapeutic molecules to modulate the function of the system of interest. To do so, we make use of widely-used computational tools such as molecular dynamics (MD) simulations, homology modeling, molecular docking, free energy calculations, virtual screening, enhanced sampling techniques such as metadynamics, accelerated MD, steered MD, etc. We make close collaborations with biochemists, molecular biologists, biophysicists and medicinal chemists to provide them a molecular-level understanding of their results as well as to test our working hypotheses in vitro and in vivo.