A new approach for explorations in uncharted chemical space. Post-docs Aaron Virshup and Julia Contreras-Garcia, working in the groups of Profs. Beratan and Yang, together with Adjunct Prof. Wipf, report a new approach to taking "stochastic voyages into uncharted chemical space" in order to construct representative libraries that span new galaxies of drug-like compounds. They have shown that the regions sampled are absent in earlier real and virtual molecular libraries. Their approach appears as the JACS Just Accepted paper.
A C&EN PIcks video highlights the National American Chemical Society symposium co-organized by David Beratan on "20 Years of Tunneling Pathways." The symposium explored progress since Beratan's group developed the first practical model to describe protein-mediated electron transfer via a superexchange mechanism. See the video. (Second segment of the video--be patient.)
2013- Beratan Research Group Duke University