Ab initio nanoreactor discovers new reaction pathways

Some very exciting research by Pande Group members Lee-Ping Wang and Robert McGibbon in collaboration with the Martinez Lab was recently published in Nature Chemistry. They report the development and application of the ab initio nanoreactor—a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms.

Using the nanoreactor, they showed new pathways for the amino acid glycine’s synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey–Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery.

The nanoreactor simulations were made possible by GPUs and the TeraChem quantum chemistry software; these technologies accelerate the calculation over conventional CPU codes by 10-100x.

Below is the nanoreactor simulation of the classic Urey–Miller experiment.