But it's a daunting experimental task, somewhat like testing the role of each ingredient in a recipe by making the dish over and over again, varying the ratio of ingredients each time. With computer simulations, explains Tidor, you can study the role of each ingredient without re-making the dish. In essence, the computer modeling allows researchers to investigate hundreds of different mutations without actually making them. Key features identified in the modeling can then be tested in the lab.
"This provides a short-cut," says Tidor, "to one of our major goals -- a fundamental understanding of interactions responsible for the structure and action of biological molecules in general, and the leucine zipper in particular. Our long-term aim is to use new insights into the fundamental rules of protein structure to design entire new molecules with custom properties."
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