But what about larger systems? ONIOM is already being put to that test. It has been incorporated into the 1998 version of Gaussian®, the widely used computational chemistry package.
"ONIOM is a major advance in handling complex systems," says John Pople, a computational scientist at Northwestern University who received the 1998 Nobel Prize for his contributions to Gaussian. "It was a very necessary development for handling large molecules and solvents."
Large molecules include enzymes, nature's catalysts. As their thousands of atoms yield to Morokuma's methods, the implications are even more far-reaching than polymers. Morokuma is currently deciphering the enzyme reaction pathways of methane monooxygenase. This macromolecule helps convert methane to methanol. Methane is a natural byproduct of many environmental pollutants' decay, even natural organic materials such as cow manure.
But that's just the beginning. With ONIOM computational chemists will be able to model chemical reactions of almost any molecule on Earth. That's bound to be bigger than plastics.
This research is funded by the National Science Foundation.
