Dataset for: Revealing pH-dependent antimicrobial peptide, GL13K, characteristics: A constant pH molecular dynamics study

In version 2 of data, ipython notebook (final_MSM_tica.ipynb) for MSM and FES of the individual system is provided. In version 1, these datasets contain molecular dynamics trajectories and structural files for each system (10 systems * 5 replicas each) [XTC and PDB file] Lambda trajectory for each system (10 systems * 5 replicas each * 4 lysines) Sample Gromacs MDP files ForceField sample builder log file Bash codes for some level of post-simulation analysis/file extraction Analysis codes The simulations were done in explicit water, but the water has been removed to make the files a reasonable size for upload. The pre-registered plan describing this project is available on Open Science Foundation with the following DOI: https://doi.org/10.17605/OSF.IO/EW4VM Acknowledgements: This research was supported in part by Discovery Grant #RGPIN-2021-03470 from the National Sciences and Engineering Research Council of Canada. This research was enabled in part by support provided by Calcul Quebec (www.calculquebec.ca) and the Digital Research Alliance of Canada (https://alliancecan.ca). This research was undertaken, in part, thanks to funding from the Canada Research Chairs Program under grant number CRC-2020-00225.