Ontology highlight
ABSTRACT:
SUBMITTER: Caldararu O
PROVIDER: S-EPMC5856855 | biostudies-literature | 2018 Mar
REPOSITORIES: biostudies-literature
Caldararu Octav O Feldt Milica M Cioloboc Daniela D van Severen Marie-Céline MC Starke Kerstin K Mata Ricardo A RA Nordlander Ebbe E Ryde Ulf U
Scientific reports 20180316 1
Sulfite oxidase is a mononuclear molybdenum enzyme that oxidises sulfite to sulfate in many organisms, including man. Three different reaction mechanisms have been suggested, based on experimental and computational studies. Here, we study all three with combined quantum mechanical (QM) and molecular mechanical (QM/MM) methods, including calculations with large basis sets, very large QM regions (803 atoms) and QM/MM free-energy perturbations. Our results show that the enzyme is set up to follow a ...[more]