Dataset Open Access

Sample calculation using protein APR

Germano Heinzelmann; Niel Henriksen; Michael Gilson

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. 

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