M. Olivucci

Toward Relative Redox Potential Predictions in Flavoproteins: Treatment of a Charge-Changing Mutation in Alchemical Free Energy Simulations

A protocol for computing the change in the proton-coupled one-electron redox potential associated with a D63N charge-changing mutation in a prototypal flavoprotein, Desulfovibrio vulgaris flavodoxin, and indicates that such apparently minor details may have a considerable effect on the random and systematic errors obta...