Post-Translational Site-selective Protein Backbone α-Deuteration

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. <br> Two subfolders, indicated by the identity of the base used int the studies, with the following substructures, can be found: <br> |------ THTCD_deprotonation: all TSs from deprotonation of tetrahydrothiophene ring<br> | <br> 1_hydroxide_base --------|------ intramolecular deprotonation: all TSs from intramolecular deprotonation by sulfonium ylid<br> |<br> |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine<br> |<br> |------ sulfonium_ylid_deprotonation: all TSs from sulfonium ylid decomposition via cycloreversion |------ THTCD_deprotonation: lowest (and the only found) TS for deprotonation of tetrahydrothiophene ring <br> | <br> 2_dihydrogen_phosphate_base --------|<br> |<br> |------ E2_deprotonation: all TSs from deprotonation of alpha-carbon of cysteine<br>