BioDC

BioDC

A Python program that automates and accelerates the computation of redox conductivity in polymeric multi-heme cytochromes.

GitHub: https://github.com/Mag14011/BioDC

What does this project do?

BioDC computes the diffusive redox current in polymeric multi-heme cytochrome 'nanowires.' To do that, the energetics for each heme-to-heme electron transfer are estimated from the heme solvent accessibility and stacking geometry, as well as the redox-linked change in electrostatic energy. Standard Marcus-theory rates are computed and used to determine a single-particle diffusion coefficient along a one-dimensional chain of ('hopping') sites with the analytical Derrida formula. The diffusion coefficient is proportional to electrical resistance, thus allowing Ohmic redox current to be computed.

Relevant References:

   How do I get started?

Several examples are provided.

   Where can I get more help?

For questions, concerns, or helpful suggestions, please contact biodchelp@gmail.com