Martin Karplus, Michael Levitt, and Arieh Warshel have been awarded the Nobel Prize in Chemistry for the development of computer-based methods to model complex systems.
To describe the significance of the work of this year’s laureates, Lidin said, “There is a classical picture of this given in many textbooks of chemistry where a chemical reaction is likened to a piece of drama.Most chemical methods tell us what things look like before a reaction and what happens after a reaction.It’s like seeing all of the actors before Hamlet and all the dead bodies after – then you wonder what happened in the middle.”
In 1975 and 1976, Warshel and Levitt began studying how the enzyme lysozyme works. The trio laid the groundwork for the use of computer modeling to predict the outcomes of diverse chemical reactions—from lysozyme cleavage of a glycoside chain to drug-target interactions. Since then, they have each continued to advance the field of computational chemistry, allowing researchers to delve into the structural changes that molecules experience as they interact with other entities, for example, and estimate the forces associated with such movements.