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The lowest energy structure

As explained in the Welcome section, each calculation that each of you do is exploring a different region of the energy landscape. The lowest energy structure found in each of your calculations are shown as red dots in the pictures below. This is a test case where we know what the actual structure is and we want to see how well it can be predicted with all of your help (the actual structure was determined experimentally at a huge cost of time, money, and effort). The y axis is the energy of your computed structures, and the x axis is the distance from the true structure. The turquoise points are from calculations we did here where we cheated and started with the actual structure. In the context of the planet exploration analogy in the Welcome, you are all starting from random places on the surface of the planet, and searching for the lowest elevation point, and the turquoise points show the elevation achieved if the explorations start off in the deepest valley. So, as you can see, still more exploration is needed because nobody as yet has found the deep valley represented by the turquoise points! This experiment will show us how much searching is necessary to ensure that the lowest energy valley is found, which we need to figure out before we can confidently predict the structures of the many important proteins in your bodies for which the lowest energy structure is not known.

Periodically we will be specially acknowledging the winners of our protein folding "lottery". The first winner is the person who found the lowest energy structure thus far. The second winner is the person who found the structure closest to the actual structure. The lucky winners and their results are shown below. Participants who are affiliated with the Baker group and UW departments such as Housing and Food Services and Catalyst are not considered but their data are included in the plots below.

These users will also have a chance to be acknowledged in scientific publications. We will continue to post "winners" and their results as the project progresses.


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