Projects 17313-9 (GPU, OpenMM Core22)

[ivy.zhang]

Projects 17313-9 now on FAH!

Stats:
17313:
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17314:
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17315:
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17316:
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17317:
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17318:
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17319:
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These projects involve the SARS-CoV-2 receptor binding domain (RBD) and its target receptor in humans, ACE2. We are simulating these proteins alone and in complex with each other (and with and without glycsoylation). We will build Markov State Models using the Fah simulation data, which will help us identify the metastable states of each protein/protein complex. Given these experiments, we hope to be able to explain the impact of glycosylation on RBD conformational dynamics as well as identify whether there are shifts in metastable states upon RBD:ACE2 binding. Ultimately, the knowledge gained here will help infom drug design efforts.
https://stats.foldingathome.org/project?p=17313