A quantum-mechanical study of the reaction mechanism of sulfite oxidase

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

(2013) Ji-Lai Li et al.   Journal of Chemical Theory and Computation

Applications of pulsed EPR spectroscopy to structural studies of sulfite oxidizing enzymes

(2012) Eric L. Klein et al.   COORDINATION CHEMISTRY REVIEWS

Identity of the Exchangeable Sulfur-Containing Ligand at the Mo(V) Center of R160Q Human Sulfite Oxidase

(2012) Eric L. Klein et al.   INORGANIC CHEMISTRY

Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase

(2012) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

(2011) Ulf Ryde et al.   DALTON TRANSACTIONS

Bioinorganic chemistry of molybdenum and tungsten enzymes: A structural–functional modeling approach

(2010) Amit Majumdar et al.   COORDINATION CHEMISTRY REVIEWS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Decoding the Nitrogenase Mechanism: The Homologue Approach

(2009) Yilin Hu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical Study of the Oxidation Reaction and Electron Spin Resonance Parameters Involving Sulfite Oxidase

(2009) Elizabeth Hernandez-Marin et al.   INORGANIC CHEMISTRY

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

(2009) Per E. M. Siegbahn et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Entropic Cost of Protein−Ligand Binding and Its Dependence on the Entropy in Solution

(2009) Sheeba Jem Irudayam et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Studies of the Molybdenum Center of the Pathogenic R160Q Mutant of Human Sulfite Oxidase by Pulsed EPR Spectroscopy and17O and33S Labeling

(2008) Andrei V. Astashkin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY