Watching the Elusive: Elucidation of Transient Events in Molecular Dynamics Simulations

Modern drugs against G protein-coupled receptors (GPCRs) demands selectivity, high affinity, and specific efficacy. The mechanism that gave drugs those features are not seen in just the drug bound state, but the dynamic step-by-step binding process. Yet the binding process is elusive. It is almost impossible to see in experiments, therefore computer simulations can be used to model ligand binding. However, simulations to elucidate ligand binding used to take months. My research shortened it to mere hours. I demonstrated the elucidation of ligand binding to GPCRs using molecular dynamics simulations not only for small molecule drugs but also peptide drugs.