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LINUX Cluster Project

Computational Biocatalysis


Institution

  • Name: Assistant Professorship Computergestützte Biokatalyse
  • Address: Lichtenbergstraße 4, 85748 Garching
  • Project Proposal Date: 2018-08-08 13:37:05

Abstract:

In this project we study biological and biomimetic proton-coupled electron transfer (PCET) processes, which play a central role in enzyme catalysis, photobiological processes, and in many organic radical reactions. We employ quantum chemical density functional theory (DFT) calculations as well as correlated ab inito methods to elucidate the structure, dynamics and reactivity on the biological and biomimetic model systems during their catalytic processes. Our project relies on quantum chemical structure optimization techniques, first-principle molecular dynamics simulations, as well as free-energy calculations using large-scale quantum chemical cluster models and hybrid quantum mechanics/classical mechanics approaches. For excited state calculations, we employ second-order correlated coupled calculation (ADC(2),CC2) together with our virtual space screening approach (RVS). The systems of current interest for the project are: 1) The water-oxidation and splitting mechanism in Photosystem II and biomimetic ruthenium-based catalysts; 2) oxygen activation and PCET processes in the iron-copper active sites of heme-copper oxidases and bioinorganic models thereof; 3) redox-properties of the iron-sulfur centers in NADH-ubiquinone oxidoreductase; 4) the mechanism of hydride shift reactions in enzymatic and biomimetic diterpene synthesis; and 5) the mechanism and energetics of photo-induced PCET processes in photobiological and biomimetic model systems.