Sulfo-group transfers in the form of H2SO4 and SO3 have been observed in experiments by Polfer and co-workers involving non-covalent complexes formed between acidic sulfoserine and basic triarginine. Here we present results from direct dynamics simulations aimed at elucidating the effect of non-covalent complex formation on fragmentation dynamics of sulfoserine by comparing the fragmentation of sulfoserine alone to that of sulfoserine complexed with arginine. Preliminary mechanisms have been determined, and the results show that the sulfoserine dissociation mechanism changes when involved in a non-covalent complex. Future work will continue to explore this finding.

Modeling sulfo-group transfers in a non-covalent complex

ACS Spring 2022

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