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However, these equilibrium constants cannot be assigned to individual functional groups, because HL 2 (Scheme 2a) represents a mixture of two protonation isomers [for a recent review of microscopic pK a 's of Cys and GSH see (79)], where the proton is either attached to the thiol or the amino group of GSH (see Scheme 2b)

Hyperpolarized 13 C MRS provides an alternate, rapid approach to measure metabolic fluxes in vivo and, in the context of the PPP, hyperpolarized [U- 13 C, U- 2 H]glucose has been shown to be useful to monitor flux to 6PG in vivo (5052)

By predicting the interactions between ligands and protein binding pockets, VS can quickly identify candidate compounds, laying a solid foundation for subsequent optimization and clinical research (Hou and Xu, 2004