Sökning: "Vladimir Pelmenschikov"

Hittade 1 avhandling innehållade orden Vladimir Pelmenschikov.

1. 1. Theoretical Modeling of Enzyme Catalysis with Focus on Radical Chemistry

   Författare :Vladimir Pelmenschikov; Per E. M. Siegbahn; Tim Clark; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; enzyme catalysis; radical chemistry; zinc-containing peptidase; methyl-coenzyme M reductase; ribonucleotide reductase; superoxide dismutase; Quantum chemistry; Kvantkemi;

   Sammanfattning : Hybrid density functional theory (DFT) B3LYP method is applied to study the four diverse enzyme systems: zinc-containing peptidases (thermolysin and stromelysin), methyl-coenzyme M reductase, ribonucleotide reductases (classes I and III), and superoxide dismutases (Cu,Zn- and Ni-dependent enzymes). Powerfull tools of modern quantum chemistry are used to address the questions of biological pathways at their molecular level, proposing a novel mechanism for methane production by methyl-coenzyme M reductase and providing additional insights into hydrolysis by zinc peptidases, substrate conversion by ribonucleotide reductases, and biological superoxide dismutation. LÄS MER