Circuits of Life

We are excited to share a new tool, dubbed MD+CB, to calculate protein redox potentials based on fluctuation relations extracted from molecular dynamics simulations of heme proteins

Spearheaded by Sofia Oliveira, Ross Anderson and Adrian Mullholland from the Circuits of Life project, this novel method was tested on point mutants (designed by past PhD student Claire Noble) of the monoheme m4D2 protein and was found to have good correlation between predicted and experimental redox shifts (0.85).

This pipeline provides a valuable means by which the redox potential of cytochromes can be rationally tuned in silico to produce heme proteins with modulated redox properties

Congratulations to all involved!

Read more here: https://pubs.acs.org/doi/10.1021/acs.jctc.3c00785#