Reorganization energy of protein electron transfer reaction: study with structural and frequency signature

Article Abstract:

A new formalism is developed that enables to analyze reorganization energy of the protein electron transfer reaction from a classic molecular dynamics trajectory with special emphasis on structural and frequency signature. The results of the analysis shows that the component terms of difference for interactions of redox sites, one with protein and the other with water, have a strong correlation, which indicates that the reorganization energy lambda cannot be divided into contributions.

Electron transport

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Pressure dependence of protein electron transfer reactions: theory and simulation

Article Abstract:

The effects of pressure on the electronic and nuclear factors used to derive the protein electron transfer rate constant were investigated. The gap shortening in the tunneling pathway was found to have a slight effect on the pressure dependence of the electronic factor. The effect of pressure on the nuclear factor showed that the dependence of the reorganization energy is smaller than that of the reaction free energy.

Oxidation-reduction reaction, Oxidation-reduction reactions

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Temperature dependence of vibrational energy transfer in a protein molecule

Article Abstract:

Molecular dynamics simulations of the intramolecular vibrational energy transfer in myoglobin studied the anharmonic dynamics of a protein molecule. It was found that the vibrational energy was transferred by two distinct mechanisms depending on the temperature.

Usage, Electric properties, Molecular dynamics, Myoglobin, Energy transfer

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