Published April 11, 2017
| Version v1
Dataset
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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
Files
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(5.5 GB)
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md5:ade8d730ca1653e19ccbe5dd1a8aecad
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md5:4423d3860e96a95567c99dc8b7537d6a
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1.7 MB | Download |