Planned intervention: On Wednesday April 3rd 05:30 UTC Zenodo will be unavailable for up to 2-10 minutes to perform a storage cluster upgrade.
Published April 11, 2017 | Version v1
Dataset Open

Sample calculation using protein APR

  • 1. Universidade Federal de Santa Catarina
  • 2. University of California San Diego

Description

Sample calculation using the protein attach-pull-release (APR) method on the BZT-7 ligand to the BRD4 first bromodomain, with the SPC/E water model. Instructions for the automatic creation of the system are included in the automated.bash script in the ./Base-SPC/ folder, and the ./BZT-7-SPC/ folder contains the sample calculation. To obtain the binding free energies from the simulations using MBAR, instructions can be found in the ./Base-SPC/analysis/get-results.bash script. 

Notes

The results for this calculation, and for other ligands and water models, are to be published soon.

Files

Files (5.5 GB)

Name Size Download all
md5:ade8d730ca1653e19ccbe5dd1a8aecad
5.5 GB Download
md5:4423d3860e96a95567c99dc8b7537d6a
1.7 MB Download