Data for "Conformational Free Energy Landscape of Sorting Signal Peptides in Complex with Bacterial Sortases"

Data to accompany the paper, "Conformational Free Energy Landscape of Sorting Signal Peptides in Complex with Bacterial Sortases" by K. Croney, C. Huisman, R. Brock, K.M Whitham, J.F. Amacher, and J. McCarty Provided data can be found in three directories: Structures - predicted AlphaFold models MDSimulations - files needed to reproduce the MD simulation trajectories and plumed files for running metadynamics Analysis_Files - files needed to calculate FES, block-analysis, and assess convergence. Analysis can be run by having plumed in your path and running bash run_analysis.sh