From Scientific American:
David Shaw has returned to an early career. He designed some innovative parallel computers as an associate professor at Columbia University, went off to start a fabulously successful hedge fund and now has decided to simulate molecular dynamics calculations using vast parallelism.
A critical problem in such calculations is called the N-body problem which entails computing the future behavior of a collection of N objects (in our case, atoms) where the objects start with a velocity and position and each object exerts some force on all other objects. One must compute the trajectory of each atom as a function of all nearby atoms and some characterization of far-away atoms. My New York University colleague Leslie Greengard has developed a fundamental method (called “fast multipole”) for the far-away atoms. Shaw and his colleagues have worked on how to lay out the near-atom problem on a parallel computer.