Reaction mechanism of formate dehydrogenase studied by computational methods

Molybdenum and tungsten-containing formate dehydrogenases: Aiming to inspire a catalyst for carbon dioxide utilization

(2017) Luisa B. Maia et al.   INORGANICA CHIMICA ACTA

Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods

(2016) Geng Dong et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Reduction of Carbon Dioxide by a Molybdenum-Containing Formate Dehydrogenase: A Kinetic and Mechanistic Study

(2016) Luisa B. Maia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Periplasmic Nitrate Reductase and Formate Dehydrogenase: Similar Molecular Architectures with Very Different Enzymatic Activities

(2015) Nuno M. F. S. A. Cerqueira et al.   ACCOUNTS OF CHEMICAL RESEARCH

Assembly and catalysis of molybdenum or tungsten-containing formate dehydrogenases from bacteria

(2015) Tobias Hartmann et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Bio-inspired mechanistic insights into CO2 reduction

(2015) Bhaskar Mondal et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Sulfido and Cysteine Ligation Changes at the Molybdenum Cofactor during Substrate Conversion by Formate Dehydrogenase (FDH) from Rhodobacter capsulatus

(2015) Peer Schrapers et al.   INORGANIC CHEMISTRY

Spectroscopic and Kinetic Properties of the Molybdenum-containing, NAD+-dependent Formate Dehydrogenase fromRalstonia eutropha

(2015) Dimitri Niks et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

The Mononuclear Molybdenum Enzymes

(2014) Russ Hille et al.   CHEMICAL REVIEWS

Molybdenum and tungsten-dependent formate dehydrogenases

(2014) Luisa B. Maia et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation

(2013) Aaron M. Appel et al.   CHEMICAL REVIEWS

Industrial use of immobilized enzymes

(2013) Robert DiCosimo et al.   CHEMICAL SOCIETY REVIEWS

The Sulfur Shift: An Activation Mechanism for Periplasmic Nitrate Reductase and Formate Dehydrogenase

(2013) Nuno M. F. S. A. Cerqueira et al.   INORGANIC CHEMISTRY

Formate production through biocatalysis

(2013) Apostolos Alissandratos et al.   Bioengineered

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Evidence for the Formation of a Mo–H Intermediate in the Catalytic Cycle of Formate Dehydrogenase

(2012) Matteo Tiberti et al.   INORGANIC CHEMISTRY

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

(2012) LiHong Hu et al.   Journal of Chemical Theory and Computation

The mechanism of formate oxidation by metal-dependent formate dehydrogenases

(2011) Cristiano S. Mota et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Property-optimized Gaussian basis sets for molecular response calculations

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

The teraton challenge. A review of fixation and transformation of carbon dioxide

(2009) Mette Mikkelsen et al.   Energy & Environmental Science

Reaction Mechanism of Molybdoenzyme Formate Dehydrogenase

(2008) Monica Leopoldini et al.   CHEMISTRY-A EUROPEAN JOURNAL