Key steps toward computational chemistry get three the 2013 Nobel

A mixture of physical detail and classical approximations, showing one of the proteins that won people the Medicine Nobel on Monday.

Brookhaven National Laboratory

Given billions of years of evolution, nature has come up with proteins that can perform staggering feats of chemistry—in some cases, a few grams of protein would be enough to outperform a large industrial facility. Understanding how these proteins work can have applications in areas from energy to industry to medicine.

But that understanding has been hard to come by. It's possible to take static pictures of what the enzymes look like when they are stuck in a crystal, but that only provides a limited picture. The enzymes actually work in a dynamic environment, undergo physical changes, and catalyze reactions that involve the rapid shuffling of chemical bonds and transfer of electrons.

This year's Nobel Prize in Chemistry recognizes three researchers who helped bring dynamism to our study of large molecules like proteins. Martin Karplus, Michael Levitt, and Arieh Warshel started studying how to simulate the activity that goes on inside a protein back in the 1970s, when computing power was extremely hard to come by. The descendants of the methods they developed are still in use today, even as our computational models have grown ever larger and more sophisticated.