Quantum chemical studies of biochemical reaction mechanisms

Project funded by Swedish Research Council (Project grant), grant 2009-03045_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 1,820,000, as stated by the source. Runs 2010-01-01 to 2012-12-31. Keywords: Oklassificerat, Unclassified. 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 study biochemical reaction mechanisms, particularly for redox active enzymes containing transition metals. Using hybrid density functional theory and active site models of 100-200 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 oxidase. During the last period a major breakthrough was achieved, and a plausible mechanism for the gating of protons in cytochrome oxidase could be suggested. This mechanism will be further developed using experimental data, including new structures of intermediates and measurements of the pH dependence. Several other dioxygen activation enzymes, apart from cytochrome oxidase, will be investigated, in connection to recent observations, such as catechol and naphthalene dioxygenases. Emphasis will be given to the evaluation and development of the methodological procedure, in particular the treatment of dispersion forces in density functional theory and the QM/MM approach. The most important part of the application is for a reduced teaching load for myself. I want to remind that in the most recent evaluation of theoretical chemistry, the expert panel rated my work as excellent, and most strongly recommended continued funding at the same level.

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 SEK 1,820,000, ran from 2010 to 2012 at Stockholm University. It focused on studying biochemical reaction mechanisms, particularly in cytochrome oxidase, using hybrid density functional theory. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.