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46 in total

1. The hydrogen catalyst cobaloxime: a multifrequency EPR and DFT study of cobaloxime's electronic structure.

Authors: Jens Niklas; Kristy L Mardis; Rakhim R Rakhimov; Karen L Mulfort; David M Tiede; Oleg G Poluektov
Journal: J Phys Chem B Date: 2012-02-29 Impact factor: 2.991

2. The α-amino group of the threonine substrate as the general base during tRNA aminoacylation: a new version of substrate-assisted catalysis predicted by hybrid DFT.

Authors: Wenjuan Huang; Eric A C Bushnell; Christopher S Francklyn; James W Gauld
Journal: J Phys Chem A Date: 2011-09-26 Impact factor: 2.781

Review 3. Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action and inhibition of a cornerstone enzyme for the treatment of cancer.

Authors: Susana Pereira; Nuno M F S A Cerqueira; Pedro Alexandrino Fernandes; Maria João Ramos
Journal: Eur Biophys J Date: 2005-10-29 Impact factor: 1.733

4. Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state.

Authors: Sebastian Sinnecker; Frank Neese; Wolfgang Lubitz
Journal: J Biol Inorg Chem Date: 2005-04-14 Impact factor: 3.358

5. Computational study on the difference between the Co-C bond dissociation energy in methylcobalamin and adenosylcobalamin.

Authors: Nicole Dölker; Antonio Morreale; Feliu Maseras
Journal: J Biol Inorg Chem Date: 2005-09-23 Impact factor: 3.358

Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems.

1. The hydrogen catalyst cobaloxime: a multifrequency EPR and DFT study of cobaloxime's electronic structure.

2. The α-amino group of the threonine substrate as the general base during tRNA aminoacylation: a new version of substrate-assisted catalysis predicted by hybrid DFT.

Review 3. Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action and inhibition of a cornerstone enzyme for the treatment of cancer.

4. Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state.

5. Computational study on the difference between the Co-C bond dissociation energy in methylcobalamin and adenosylcobalamin.

6. A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry.

Review 7. Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.

8. Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena.

9. Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways.

10. Catalyzed decomposition of urea. Molecular dynamics simulations of the binding of urea to urease.