designed and constructed a specialized supercomputer called Anton, which executes such simulations orders of magnitude faster than was previously possible, along with a number of software tools and techniques that facilitate their execution and analysis.

- The use of long MD simulations to study the structural changes underlying biological phenomena that occur on time scales far in excess of those previously accessible to computational study, with the ultimate aim of significantly advancing the process of drug discovery. They have been investigating, for example, the mechanisms of certain cellular receptors, transport proteins, and enzymes relevant to the understanding and potential treatment of cancer, diabetes, and other diseases.

Their research team includes computational chemists and biologists, computer scientists and applied mathematicians, and computer architects and engineers, all working collaboratively under the leadership of its chief scientist, David Shaw.