Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD

Set of data and scripts for the analysis of RAMD dissociation trajectories generated for BN-NS and BT/BCT-BPTI mutants, reported in the manuscript:

"Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD"

by Giulia D'Arrigo, Daria B. Kokh, Ariane Nunes-Alves and Rebecca C. Wade

RAMD movies of WT Bn-Bs and D35Abn mutant dissociation pathway (WT-diss.mp4 and D35Abn-diss.mp4)

Protein-Protein.zip contains:

README - set of instructions to go through files and for the use of the scripts

Jupyter notebooks: tauRAMD_PP_Residence_time.ipynb and tauRAMD_PP_Unbinding_pathways.ipynb

Scripts used for analysis and postprocessing RAMD simulations - for the correct usage of the scripts check the corresponding file header

System input files in BN-BS/ and BT_BCT-BPTI/

Experimental data used

2 RAMD movies (.mp4) showing dissociation of WT Bn-Bs and D35Abn mutant