Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP


In this study the formation of the lactyl-thiamin diphosphate intermediate (L-ThDP) is addressed using density functional theory calculations at X3LYP/6-31++G(d,p) level of theory. The study includes potential energy surface scans, transition state search, and intrinsic reaction coordinate calculations. Reactivity is analyzed in terms of Fukui functions… (More)
DOI: 10.1007/s10822-012-9589-3


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