Thermodynamic properties of internal water molecules in the hydrophobic cavity around the catalytic center of cytochrome c oxidase

Article Abstract:

The thermodynamic properties of internal water molecules in a hydrophobic cavity around the catalytic center of the enzyme are evaluated. The behavior of water molecules in the catalytic cavity of cytochrome oxidase was investigated and the issue of how many, if any at all, water molecules are present there and why they are not seen in the crystal structure is examined.

Crystals, Crystal structure, Thermal properties, Thermodynamics

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Electron tunneling in the His(super 126) Ru-modified azurin: Tunneling jumps between protein strands via hydrogen bonds

Article Abstract:

Electron tunneling in the His(super 126) Ru-modified blue copper protein Pseudomonas aeruginosa azurin is investigated using the tunneling current method implemented with the ZINDO quantum chemical model. It is found that a specific hydrogen bond, out of several bonds connecting the strands, is responsible for mediating the coupling.

Methods, Analysis, Quantum chemistry, Tunneling (Physics), Pseudomonas aeruginosa infections

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DFT/electrostatic calculations of pK(sub a) values in cytochrome c oxidase

Article Abstract:

Continuum electrostatic calculations were used to investigate the dependence of the protonation state of cytochrome c oxidase from bovine heart on its redox state. Based on the classical electrostatic calculations, a mechanism of redox-linked proton pumping is proposed.

Usage, Oxidation-reduction reaction, Oxidation-reduction reactions, Electrostatics, Density functionals, Density functional theory

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