Quantum chemical studies of biochemical reaction mechanisms

Project funded by Swedish Research Council (Project grant), grant 2012-02408_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 1,050,000, as stated by the source. Runs 2013-01-01 to 2015-12-31. Keywords: Naturvetenskap, Natural Sciences, Kemi, Chemical Sciences, Fysikalisk kemi, Physical Chemistry. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-05); national funding data, not CORDIS. Abstract given by the source: This is a continuation of previous projects with the general goal to elucidate biochemical reaction mechanisms, particularly for redox active enzymes containing transition metals. Using hybrid density functional theory and active site models of up to 400 atoms, potential energy surfaces for different mechanisms are calculated, and the computed activation energies are compared to experimental reaction rates. The most important issue in my research is the elucidation of the mechanisms for proton pumping in the respiratory enzyme cytochrome c oxidase. We are now developing a new approach where MD simulations are combined with DFT calculations on large models of the expected proton transfer pathway in the protein to explore the energetics of possible proton pumping mechanisms. Preliminary results support our previously suggested mechanism for gating the protons against an electrochemical gradient over the mitochondrial membrane. Other redox enzymes, such as NO reductase, and biomimetic metal complexes, such as binuclear iron- and copper complexes, will also be studied. I will continue this research at a high activity level also after my retirement (early 2013).

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 with a grant of SEK 1,050,000, runs from 2013 to 2015 at Stockholm University. It focuses on elucidating biochemical reaction mechanisms, particularly in redox active enzymes using advanced computational methods. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.