The active site geometry of cytochrome (Cyt) c<SUB>551</SUB> and its mutated form containing Fe(II) and Fe(III) ions have been calculated using density functional theory (DFT)-based Becke’s three-parameter hybrid exchange and Lee−Yang−Parr correlation (B3LYP) method. In addition, calculations have also been carried out using hybrid meta DFT-based M06 functional. The effect of the protein milieu on the active site geometry has also been probed using two-layer via our own N-layered integrated molecular orbital + molecular mechanics (ONIOM) method. Evidence from the calculations reveal that the active site geometry is not significantly affected by the oxidation state of metal ion. The difference in the geometry of the active site and that of t...
Quantum mechanical based ab-initio methods have remarkable accuracy and versatility, but are somewha...
Mammalian cytochromes P450 (CYP) are enzymes of great biological and pharmaco-toxicological relevanc...
Cytochrome (cyt) c is a multifunctional water-soluble heme protein. It transfers electrons from the ...
The electronic structure of turnip cytochrome f has been investigated by CNDO method. The crystallog...
The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part ...
The past decades have seen an explosive growth in the application of density functional theory (DFT)...
High resolution solution structures of ferro- and ferricytochrome c have been determined using a com...
We have studied the binding of camphor in the active site of cytochrome P450cam with density functio...
AbstractThe functional roles of the amino acid residues of the CuA site in bovine cytochrome c oxida...
Abstract: The blue copper site has a unique electronic structure which contributes to its electron t...
The cytochromes P450 are drug metabolizing enzymes in the body that typically react with substrates ...
The cytochromes P450 are drug metabolizing enzymes in the body that typically react with substrates ...
AbstractWe report first-principles molecular dynamics calculations based on density functional theor...
Cysteine dioxygenase (CDO) is a mononuclear, non-heme iron(II)-dependent enzyme that utilizes molec...
Abstract:Inner-sphere reorganization energies have been calculated for a number of models of six-coo...
Quantum mechanical based ab-initio methods have remarkable accuracy and versatility, but are somewha...
Mammalian cytochromes P450 (CYP) are enzymes of great biological and pharmaco-toxicological relevanc...
Cytochrome (cyt) c is a multifunctional water-soluble heme protein. It transfers electrons from the ...
The electronic structure of turnip cytochrome f has been investigated by CNDO method. The crystallog...
The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part ...
The past decades have seen an explosive growth in the application of density functional theory (DFT)...
High resolution solution structures of ferro- and ferricytochrome c have been determined using a com...
We have studied the binding of camphor in the active site of cytochrome P450cam with density functio...
AbstractThe functional roles of the amino acid residues of the CuA site in bovine cytochrome c oxida...
Abstract: The blue copper site has a unique electronic structure which contributes to its electron t...
The cytochromes P450 are drug metabolizing enzymes in the body that typically react with substrates ...
The cytochromes P450 are drug metabolizing enzymes in the body that typically react with substrates ...
AbstractWe report first-principles molecular dynamics calculations based on density functional theor...
Cysteine dioxygenase (CDO) is a mononuclear, non-heme iron(II)-dependent enzyme that utilizes molec...
Abstract:Inner-sphere reorganization energies have been calculated for a number of models of six-coo...
Quantum mechanical based ab-initio methods have remarkable accuracy and versatility, but are somewha...
Mammalian cytochromes P450 (CYP) are enzymes of great biological and pharmaco-toxicological relevanc...
Cytochrome (cyt) c is a multifunctional water-soluble heme protein. It transfers electrons from the ...