This folder TS_xyz contains all the TS structures from conformational sampling in .xyz format accompanying the paper "Post-Translational Site-selective Protein α-Deuteration: Protein Backbone Modification and Use as a Tool for Protein Mechanism" by Galan et al. Two subfolders, indicated by the identity of the base used int the studies, with the following substructures, can be found: |------ THTCD_deprotonation: all TSs from deprotonation of tetrahydrothiophene ring | 1_hydroxide_base --------|------ intramolecular deprotonation: all TSs from intramolecular deprotonation by sulfonium ylid | |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine | |------ sulfonium_ylid_deprotonation: all TSs from sulfonium ylid decomposition via cycloreversion |------ THTCD_deprotonation: lowest (and the only found) TS for deprotonation of tetrahydrothiophene ring | 2_dihydrogen_phosphate_base --------| | |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine

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