We have posted a draft of our manuscript describing Ensembler, a new tool to enable omics-scale molecular simulations, on the biorXiv preprint server. Check it out and let us know what you think!
Read the manuscript: http://dx.doi.org/10.1101/018036
Get the software: http://github.com/choderalab/ensembler
The tyrosine kinase dataset described in the paper will be posted to the Dryad Digital Repository shortly.
Congratulations to postdocs Daniel Parton, Sonya Hanson, Kyle Beauchamp and graduate student Patrick Grinaway for putting this together!