This post reuses figures and tables from an ACS Catalysis publication¹. Reproduction follows the ACS guidelines.²

This blog post contains interactive visualization for the computational section of our work on the enantioselective S-oxidation of sulfoxides by an aspartic-acid containing tetrapeptide.¹

The modeled reaction.

Major product TS (pro-R)

Best transition state leading to the major enantiomer. Substrate highlighted in orange.

Minor product TS (pro-S)

Best transition state leading to the minor enantiomer. Substrate highlighted in orange.

Two- and three-dimensional non-covalent binding network depictions. a: Major enantiomer best TS. b: Minor enantiomer best TS. c: Double β-hairpin motif within the catalyst. Energetic data at the ωB97M-V/def2-TZVPP/SMD(CHCl₃)//R²SCAN-3c/CPCM(CHCl₃) level.

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1. The full paper is now published in Organic Letters. ↩ ↩²

2. See ACS guidelines for scholarly posting & sharing policies ↩