Bright Times for Computational Chemistry

I can still remember when computational chemistry was considered a special, esoteric (some would have said “useless”) sub-specialty within physical chemistry. Three recent articles in scientific journals show that the times have changed. Future research will have a computational component almost out of necessity because computation-based models are not only tools for rationalizing experimental results, they are increasingly the go-to tools for planning which experiments to perform. These research trends also point the way for education: chemistry instruction will become more reliant on computation-based models.

The articles that caught my eye:

  • “Computational Comeback” C&ENews, 25 January 2016, p 19-21. A short article on the increasingly important role of computational chemistry in the pharmaceutical industry. Highlighted tech firms include Schrödinger, Verseon, Atomwise, and QuantumBio.
  • “C&EN talks with Rommie Amaro, computational chemist” C&ENews, 9 January 2017, p. 20-21. An interview with Prof. Rommie Amaro, UC San Diego, Dept. of Chemistry & Biochemistry. Prof. Amaro describes how her group uses molecular dynamics calculations to identify sites in proteins that can be targeted by anticancer drugs. Direct link to the Amaro lab.
  • “Combining theory and experiment in electrocatalysis: Insights into materials design” Science, 13 January 2017, p. 146. The vision guiding the authors is simple and appealing: use renewable (wind/solar) electrical energy generated by wind and solar to convert plentiful gases in our air (H2O, CO2, N2) into valuable chemical products (H2, organics, NH3). To quote the authors, “Electrocatalysts play a key role in these energy conversion technologies because they increase the rate, efficiency, and selectivity of the chemical transformations involved. Today’s electrocatalysts, however, are inadequate. The grand challenge is to develop advanced electrocatalysts …”. The authors outline how this “grand challenge” might be met, and the vital synergy between computation (“theory”) and experiment that will be required. Bonus magazine feature: the same issue of Science (Policy Forum: Climate and Energy) contains an article by Barack Obama, “The irreversible momentum of clean energy” (13 January 2017, p. 126-129).
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