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 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