Computational Chemistry and the 2013 Nobel Prize

Division of Chemistry assistant professors David Minh and Andrey Rogachev and Department of Physics Professor Emeritus Larry Scott participated in an on-campus panel discussion on October 23 about the 2013 Nobel Prize in Chemistry. Moderator Ishaque Khan, chair and professor of chemistry, noted that this was the third time the Nobel Prize has been awarded in the area of computational chemistry.

This year’s prize was awarded to Martin Karplus, Theodore William Richards Professor of Chemistry, emeritus, Harvard University; Michael Levitt, professor of structural biology at the Stanford University School of Medicine; and Arieh Warshel, distinguished professor of chemistry at University of Southern California for developing the quantum mechanics/molecular mechanics (QM/MM) multiscale simulation method. QM/MM combines the accuracy of quantum mechanics and the speed of molecular mechanics.

Minh, Rogachev, and Scott gave their perspectives on the prize-winning research, which led to a discussion about the present and future importance of computers in chemistry. Scott recalled the early days of computers at IIT and how chemists gradually phased out 'balls and sticks' (for making modules) in favor of computer simulation. Today, complex systems are modeled with lightning speed, distributing simulations across multiple computers. Quoting the Royal Swedish Academy of Sciences, Khan said that in chemistry today 'computers are as important as test tubes.'

Minh and Rogachev are both computational chemists. In his own research, Minh plans to use QM/MM to calculate more accurate interaction energies of protein-ligand complexes. Research interests of Rogachev and his group include investigation of metal-radical interactions, frequently occurring in biological systems.

Reprinted from IIT Today