Barnase-Barstar Binding Pathways

This is a collection of binding trajectories from the atomistic simulation of the Barnase-Barstar system presented in Protein–protein binding pathways and calculations of rate constants using fully-continuous, explicit-solvent simulations by Saglam and Chong. There is one representative trajectory from each of the five pathways identified.

The GRO file here is to be used as a "topology" file, so if your chosen MD viewer or analysis software includes the reference frame from the GRO file, be sure to delete the frame before running your analysis, etc. If you want to analyze just the first frame of a trajectory, load in the GRO/topology file, delete the frame from that file, load in the relevant XTC file and use the first frame from that.

Please cite the Saglam and Chong paper if you use these data.