Project 17323 (GPU, OpenMM Core22)

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Project 17323 (GPU, OpenMM Core22)

Postby ivy.zhang » Wed Jan 13, 2021 11:25 pm

Projects 17323 now on fah!

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This project involves 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.
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