Quantum chemical studies of biochemical reaction mechanisms, in particular cellular respiration.

Funding source

Swedish Research Council - Vetenskapsrådet (VR)

Project Details

Start date: 01/01/2017
End date: 31/12/2020
Funding: 1632000 SEK


The main goal of this project is to elucidate reaction mechanisms for
redox-active enzymes involved in cellular respriation, in particular for
the enzymes belonging to the heme-copper oxidase family, cytochrome c
oxidase (CcO) and NO reductase (NOR). The main methodology is to perform
density functional calculations on large cluster models of the active
sites. A full understanding of the reaction mechanisms of oxygen
reduction in CcO and NO reduction in NOR requires further contributions
from quantum chemistry. In addition to finding the detailed catalytic
mechanisms, the major questions are concerned with the mechanisms for
energy conservation in these membrane-bound enzymes, i.e. how and when
the enzyme reactions create an electrochemical gradient across the
membrane. Extensive comparisons between different heme-copper oxidase
enzymes will be performed to elucidate the important factors for energy
conservation. To assess and improve the accuracy of the calculations,
comparisons are made with high-level quantum mechanical calculations
(coupled cluster methods) on small model systems. Since my retirement in
2013 I continue to perform research at a high activity level. The most
important part of the grant is a part-time salary for the employment
that will provide my continued connection to the university and to the
academic community.

Last updated on 2017-05-10 at 07:38