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.

This work was supported by NSF CAREER Award MCB-0845216 and NIH 1R01GM115805-01 to LT Chong and a DAAD graduate research grant to AS Saglam. Computational resources were provided by NSF XSEDE allocation TG-MCB100109 to LT Chong, NSF CNS-1229064, and the University of Pittsburgh's Center for Research Computing.