Golden Rules

Calculation of Electron Transfer Rates in Proteins


If you don't have the structure of the protein, use the ET Rates Calculator to find out rates:

If you don't see a button says "ET Rates Calculator" above, that means your browser doesn't support this Java Applet. Please download a newer version of web browser. For example, Netscape Navigator 4.08 or Internet Explorer.

Instructions

You need to input three parameters:

Donor-acceptor distance: the edge-to-edge distance of the electron donor and acceptor cofactors.

Free energy: put a negative sign for exothermic (downhill) reactions, positive values indicate endothermic (uphill) reactions. If you don't know the free energy of the reaction, try 0 for an approximation.

Reorganization energy: 0.7eV is a good approximation for intra-protein electron transfer, 1.0eV is a good approximation for inter-protein electron transfer.


If you have the structure of the protein, download the ET_Rates package and follow the instructions below to calculate free energy optimized electron transfer rates.

Instructions


After you get the free energy optimized electron transfer rates from the ET_Rates package, use the ET Rates Adjustor to find out the rates adjusted by free energy and reorganization energy:


Equations

If the structure of the protein is not known, electron transfer rates are calculated based on the following equations:

For exothermic (downhill) reactions (DG < 0):

Log10 ket = 13 - 0.6 (R - 3.6) - 3.1 (DG + l )2 / l

For endothermic (uphill) reactions (DG > 0):

Log10 ket = 13 - 0.6 (R - 3.6) - 3.1 (- DG + l )2 / l - DG/0.06

The initial constant 13 is the rate at van der Waals contact distance (R = 3.6 Å). The second term describes an approximately exponential fall-off in electron tunneling rate with distance through the insulating barrier. R is the edge-to-edge distance, The third term is the quantized Frank-Condon factor at room temperature. DG is free energy and l is reorganization energy. Both in the unit of eV.