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

Project funded by Swedish Research Council (Project grant), grant 2016-03721_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 1,632,000, as stated by the source. Runs 2017-01-01 to 2020-12-31. Keywords: Naturvetenskap, Natural Sciences, Kemi, Chemical Sciences, Teoretisk kemi, Theoretical Chemistry. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-06); national funding data, not CORDIS. Abstract given by the source: 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.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project, funded by the Swedish Research Council, focuses on quantum chemical studies of biochemical reaction mechanisms in cellular respiration, particularly involving heme-copper oxidase family enzymes. It runs from January 1, 2017, to December 31, 2020, with a funding amount of SEK 1,632,000. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.