QM-only and QM/MM modeling of enzymatic and biomimetic reactions
1. Dinuclear zinc enzymes: Dihydroorotase, N-acyl homoserine lactone hydrolase, Rnase Z, and human renal dipeptidase;
2. Trinuclear zinc emzymes: Phospholipase C, Nuclease P1 and Alkaline Phosphatase (DiZn-Mg);
3. Tungsten-dependent enzymes: Formaldehyde ferredoxin oxidoreductase, and acetylene hydratase;
4. Pyruvoyl-dependent Decarboxylase: Aspartate decarboxylase;
5. SAM-dependent enzymes: Mycolic acid cyclopropane synthase;
6. PLP-dependent enzymes: Transaminase;
7. Heme-dependent enzymes: Aldoxime dehydratase;
8. Magnesium-dependent enzymes: Inorganic pyrophosphatase, and phosphoserine phosphatase;
9. Manganese-dependent enzymes: FosA.
Quantum chemical modeling of homogeneous catalysis
1. Nitroaldo reaction catalyzed by dinuclear zinc complex.
2. Methyl-mercury degradation by sulfur-rich ligand.
3. Transfer hydrogenation of ketones by Rh-complex.
4. C-H amidation of indole by Cu-complex.
5. water oxidation by mononuclear Iron Complex, mononuclear and dinuclear Ru complex, mononuclear Iridium complex, mononuclear and dinuclear copper complex, and tetranuclear Mn complex.
1. Dinuclear zinc enzymes: Dihydroorotase, N-acyl homoserine lactone hydrolase, Rnase Z, and human renal dipeptidase;
2. Trinuclear zinc emzymes: Phospholipase C, Nuclease P1 and Alkaline Phosphatase (DiZn-Mg);
3. Tungsten-dependent enzymes: Formaldehyde ferredoxin oxidoreductase, and acetylene hydratase;
4. Pyruvoyl-dependent Decarboxylase: Aspartate decarboxylase;
5. SAM-dependent enzymes: Mycolic acid cyclopropane synthase;
6. PLP-dependent enzymes: Transaminase;
7. Heme-dependent enzymes: Aldoxime dehydratase;
8. Magnesium-dependent enzymes: Inorganic pyrophosphatase, and phosphoserine phosphatase;
9. Manganese-dependent enzymes: FosA.
Quantum chemical modeling of homogeneous catalysis
1. Nitroaldo reaction catalyzed by dinuclear zinc complex.
2. Methyl-mercury degradation by sulfur-rich ligand.
3. Transfer hydrogenation of ketones by Rh-complex.
4. C-H amidation of indole by Cu-complex.
5. water oxidation by mononuclear Iron Complex, mononuclear and dinuclear Ru complex, mononuclear Iridium complex, mononuclear and dinuclear copper complex, and tetranuclear Mn complex.