Adapted from this Berkeley Lab Press Release
Jim DeYoreo of the Molecular Foundry led the development of a first-of-its-kind model for providing a comprehensive description of the way in which molecular bonds form and rupture. This enables researchers to predict the “binding free energy” of a given molecular system, a key to predicting how that molecule will interact with other molecules. Go here to read the paper. The work was a collaboration with Ray Friddle of the Sandia National Laboratories and Aleksandr Noy of the Lawrence Livermore National Laboratory.