| Title |
Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways
|
|---|---|
| Published in |
Nature Chemistry, December 2013
|
| DOI | 10.1038/nchem.1821 |
| Pubmed ID | |
| Authors |
Kai J. Kohlhoff, Diwakar Shukla, Morgan Lawrenz, Gregory R. Bowman, David E. Konerding, Dan Belov, Russ B. Altman, Vijay S. Pande |
| Abstract |
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 models aggregate independent simulations into a single statistical model that is validated by previous computational and experimental results. Moreover, our models provide an atomistic description of the activation of a G-protein-coupled receptor and reveal multiple activation pathways. Agonists and inverse agonists interact differentially with these pathways, with profound implications for drug design. |
X Demographics
The data shown below were collected from the profiles of 66 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 19 | 29% |
| Japan | 5 | 8% |
| United Kingdom | 4 | 6% |
| France | 3 | 5% |
| Spain | 3 | 5% |
| Sweden | 1 | 2% |
| Vietnam | 1 | 2% |
| Egypt | 1 | 2% |
| Cuba | 1 | 2% |
| Other | 3 | 5% |
| Unknown | 25 | 38% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 39 | 59% |
| Scientists | 25 | 38% |
| Practitioners (doctors, other healthcare professionals) | 1 | 2% |
| Science communicators (journalists, bloggers, editors) | 1 | 2% |
Mendeley readers
The data shown below were compiled from readership statistics for 401 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 14 | 3% |
| Germany | 4 | <1% |
| United Kingdom | 4 | <1% |
| China | 3 | <1% |
| Italy | 2 | <1% |
| Canada | 2 | <1% |
| Switzerland | 1 | <1% |
| Finland | 1 | <1% |
| Japan | 1 | <1% |
| Other | 1 | <1% |
| Unknown | 368 | 92% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 124 | 31% |
| Researcher | 105 | 26% |
| Student > Bachelor | 38 | 9% |
| Student > Master | 28 | 7% |
| Professor | 17 | 4% |
| Other | 47 | 12% |
| Unknown | 42 | 10% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 95 | 24% |
| Agricultural and Biological Sciences | 84 | 21% |
| Biochemistry, Genetics and Molecular Biology | 55 | 14% |
| Physics and Astronomy | 35 | 9% |
| Computer Science | 19 | 5% |
| Other | 63 | 16% |
| Unknown | 50 | 12% |
Attention Score in Context
This research output has an Altmetric Attention Score of 162. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 25 July 2023.
All research outputs
#248,928
of 25,260,058 outputs
Outputs from Nature Chemistry
#103
of 3,307 outputs
Outputs of similar age
#2,222
of 321,366 outputs
Outputs of similar age from Nature Chemistry
#3
of 52 outputs
Altmetric has tracked 25,260,058 research outputs across all sources so far. Compared to these this one has done particularly well and is in the 99th percentile: it's in the top 5% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 3,307 research outputs from this source. They typically receive a lot more attention than average, with a mean Attention Score of 36.1. This one has done particularly well, scoring higher than 96% of its peers.
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We're also able to compare this research output to 52 others from the same source and published within six weeks on either side of this one. This one has done particularly well, scoring higher than 96% of its contemporaries.