Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways.
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ABSTRACT:
SUBMITTER: Kohlhoff KJ
PROVIDER: S-EPMC3923464 | biostudies-literature | 2014 Jan
REPOSITORIES: biostudies-literature
Publications
Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways.
Kohlhoff Kai J KJ Shukla Diwakar D Lawrenz Morgan M Bowman Gregory R GR Konerding David E DE Belov Dan D Altman Russ B RB Pande Vijay S VS
Nature chemistry 20131215 1
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 model ...[more]
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