Symmetry-adapted perturbation theory (SAPT) allows scientists to study interactions between molecules, such as those between a drug and its target. In the past, computer algorithms that study these noncovalent interactions have been very slow, limiting the types of molecules that can be studied using accurate quantum mechanical methods. A research team headed by Georgia Tech Professor of Chemistry David Sherrill has developed a computer program that can study larger molecules (more than 200 atoms) faster than any other program in existence.
The most interesting thing to me is that the algorithm will be open-sourced as part of PSI4, which I might actually still have some code in; I helped contribute to some of the new GPU hardware acceleration that will be included while I was an intern at UGA.