Research Summary Computer simulations of the molecules of life are powerful tools for the design of new medications for a wide range of diseases. My lab accelerates drug discovery by improving the realism, speed, and accuracy of these fundamental simulations through methods development and software development and sharing. We also run BindingDB, an open database of measured protein-small molecule binding data over 2 million data for over 1 million compounds, and we are actively engaged in molecular design and synthesis for drug discovery projects relating to cancer and anesthesia.