2023_AFP_LM_BdpA

Reproducibility data for the article:

"Helical content correlations and hydration structures of the folding ensemble of the B domain of Protein A"

by Ander F. Pereira and Leandro Martinez.

submitted for publication - October, 2023.

Structure simulated: https://www.rcsb.org/structure/1BDD

Contents

Input files for SBM simulations

Necessary to reproduce the simulations in Figure 2 of the manuscript.

Directory: SBM_simulations

Input files for ElViM analyses

Necessary to reproduce figure 3 of the manuscript.

Directory: ElViM

• Ensemble of SBM structures
• Scripts to run ElViM

Input files for ProteinSecondaryStructure.jl

Necessary to obtain the secondary structure contents that are projected on the ElViM projection, in Figure 4 of the manuscript.

Directory: SecondaryStructure

Countour maps

Scripts used to produce the contourmaps in Figures 5 and 6 of the manuscript

Directory: ContourMaps

Probability density

Scripts required to reproduce Figure 7 of the manuscript

Directory: ProbabilityDensity

Hydration structures

Scripts required to run atomistic simulations and reproduce Figure 8 of the manuscript

Directory: HydrationStructures