Cloud-based simulations on Google Exacycle reveal ligand-modulation of GPCR activation pathways

  title={Cloud-based simulations on Google Exacycle reveal ligand-modulation of GPCR activation pathways},
  author={Kai J. Kohlhoff and Diwakar Shukla and Morgan Lawrenz and Gregory R. Bowman and David E. Konerding and Dan Belov and Russ B. Altman and Vijay S. Pande},
  booktitle={Nature chemistry},
Simulations can provide tremendous insight into the atomistic details of biological mechanisms, but micro- to millisecond timescales are historically only accessible on dedicated supercomputers. We demonstrate that cloud computing is a viable alternative that brings long-timescale processes within reach of a broader community. We used Google's Exacycle cloud-computing platform to simulate two milliseconds of dynamics of a major drug target, the G-protein-coupled receptor β2AR. Markov state… CONTINUE READING
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