An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase

The aim of this study was to use molecular modelling and simulation to investigate how cytochrome P450 1A1 and its redox partner, cytochrome P450 reductase, form an electron transfer competent complex in a phospholipid bilayer. We used a multiresolution computational approach, combining Brownian dynamics, coarse-grained and all-atom molecular dynamics simulations to model the complex. The structural parameters and electron transfer rates agree well with experimental data.
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