Ontology highlight
ABSTRACT:
SUBMITTER: Kedzierski P
PROVIDER: S-EPMC7467711 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
Kędzierski Paweł P Zaczkowska Maria M Sokalski W Andrzej WA
The journal of physical chemistry. B 20200427 18
Dynamic electrostatic catalytic field (DECF) vectors derived from transition state and reactant wavefunctions for the two-step reaction occurring within ketosteroid isomerase (KSI) have been calculated using MP2/aug-cc-pVTZ and lower theory levels to determine the magnitude of the catalytic effect and the optimal directions of proton transfers in the KSI hydrogen-bond network. The most surprising and meaningful finding is that the KSI catalytic activity is enhanced by proton dislocations proceed ...[more]