Dataset for the paper "Implementation and Validation of Titratable Cysteine in GROMACS-based Constant-pH Molecular Dynamics"

In this repository all the relevant GROMACS input files to reproduce our results are given. Coordinate trajectories (.xtc) and energetic trajectories (.edr) of the peptides/proteins simulated in the paper are also present. For sake of size, the coordinates do not contain water/ions/buffer particles.

Data in this repository is divided in three folders:

 * titration_ACA: which contains input files and trajectory files for the ALA-CYST-ALA tripeptide.

 * titration_ACBP: which contains input files and trajectory files for the six ingle-point mutants of the ACBP protein.

 * titration_DJ1: which contains input files and trajectory files for the six ingle-point mutants of the DJ-1 protein.