Article
Serine in BLUF domains displays spectral importance in computational models.
Journal of photochemistry and photobiology. B, Biology - 9 Feb 2009
Götze Jan, Saalfrank Peter
Abstract excerpt
The BLUF (blue-light sensing using flavine) domain of the AppA photoreceptor protein from Rhodobacter sphaeroides was modelled by using quantum chemical chromophore plus amino acid models at the (TD-)B3LYP/6-31G * level of theory. The models were based on NMR structures, and further refined by CHARMM force field molecular dynamics simulations. The goal is to explain the total redshift by about 10nm in the UV/Vis...
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