Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry.
Domenico LoretoFrancesca FasuloAna Belén Muñoz-GarcíaMichele PavoneAntonello MerlinoPublished in: Inorganic chemistry (2022)
X-ray diffraction data demonstrate that the adduct formed upon the reaction of dirhodium(II,II) tetraacetate with RNase A reacts with imidazole, leading to the formation of an unexpected product with the imidazole that binds the dirhodium center at an equatorial site rather than an axial site. The origin of this result has been dissected using quantum-chemical calculations.
Keyphrases
- molecular dynamics
- high resolution
- electron microscopy
- dual energy
- monte carlo
- density functional theory
- electronic health record
- big data
- energy transfer
- molecular dynamics simulations
- protein protein
- magnetic resonance imaging
- machine learning
- amino acid
- small molecule
- artificial intelligence
- data analysis
- deep learning