[GPU] projects 17606-17617

[sukritsingh]

This is a test of using the FAH GPU core for Free Energy Calculations! While the approach and technology are similar to the Moonshot, these set of projects instead are studying protein mutations rather than comparing and ranking different potential inhibitors between drugs.

Specifically, we use the same quantitive methods that compute whether one drug will beind better than another (called a ∆∆G value), but instead compute the ∆∆G comparing two protein sequences (across a single point mutation. These ∆∆G values will allow us to predict the degree to which a protein mutation either a) impacts drug binding (ie. imparting drug resistance) or b) impact the interaction between two proteins (perturbing biological systems to cause disease).

In this case we are trying out multiple mutations and their impact upon a protein-protein of a dimerization complex (RIPK2), the most complex case.

[GPU] p176[06-17] – Free Energy Calculation test - https://stats.foldingathome.org/project?p=17606
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