[1] Simmerling is leading a team of researchers in the development of new algorithms and programs for accurate and efficient simulation of large biomolecular systems using state-of-the-art computers.
Using computer simulations in 2002, the team correctly predicted how a protein folds into its final shape purely from its genetic code.
[2] By forecasting what these molecules of life look like from their gene sequence, the team received worldwide attention for solving one of the most important challenges in post-genomic biology.
Researchers have long thought it possible to predict a protein's structure using computers to simulate how chains fold, knowing how amino acids tend to attract or repel one another.
That was before Simmerling's solution — he built a custom computer system using more than 100 PCs and developed software to directly simulate the changes that the protein undergoes while searching for its optimal fold.