Analysis Scripts, Molecular Dynamics System Files, and Optimized QM/MM Structures for the Protonation-State Analysis of the NgTAL S-O-N Crosslink

This record contains the analysis scripts and optimized QM/MM structures supporting the investigation of the protonation state of the Cys38-S-O-N-Lys8 crosslink in Neisseria gonorrhoeae transaldolase. The deposited scripts were used for hydrogen-bond network analysis, crosslink–Glu93 distance analysis, Glu93 conformational clustering, and backbone RMSD analysis. The deposited QM/MM structures include the optimized neutral and N-protonated crosslink models discussed in the associated manuscript.