A density functional study on the effect of the trans axial ligand of cobalamin on the homolytic cleavage of the C0-C bond

Article Abstract:

The eventual strain of the protein environment on the axial ligand is examined to explain the large enhancement of homolysis in a biological environment and analyze it with a nonlocal DFT method of thermodynamics and kinetics of the Co-C bond homolysis. An initio DFT calculations on a relatively large model of methylcobalamin and its 5-and-4-coordinate derivatives show that the position of the axial benzimidazole ligand has a very minor effect on the homolytic cleavage of the trans Co-C bond.

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Electrostatics of ligand binding: Parametrization of the generalized Born model and comparison with the Poisson-Boltzmann approach

Article Abstract:

The Poisson-Boltzmann (PB) approach is used as a reference to optimize the generalized Born (GB) model for the studies of ligand-protein interactions. The calculation of the electrostatic component of free energies of ligand binding with the help of GB and PB methods and also the parametrization of the descreening parameters in the Hawkins, Cramer and Truhlar version of the GB model.

Electrostatics

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Density functional study on the effect of the trans axial ligand of B12 cofactors on the heterolytic cleavage of the Co-C bond

Article Abstract:

Becke3LYP calculations on [Co(Cor)(Benz)(R)]+ and its products from the three possible dissociation processes of the Co-C bond show a sharply different dependence on the distance of the trans axial base from the cobalt. Results have important implications for the role of the trans axial ligand for both types of B12 cofactors.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Cobalt Compounds, Analysis, Chemistry, Physical and theoretical, Physical chemistry, Chemical properties

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