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- W2912225455 abstract "The tetrapyrrole chromophore biliverdin IXα (BV) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully protonated, but this assumption has not been systematically validated by experiments or extensive computations. Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. While agreement with X-ray structural data and measured UV/vis spectra suggest that in both states the protonated form of the chromophore dominates, we also find that a minor population with a deprotonated D-ring could contribute to the red-shifted tail in the absorption spectra." @default.
- W2912225455 created "2019-02-21" @default.
- W2912225455 creator A5039957211 @default.
- W2912225455 creator A5049146628 @default.
- W2912225455 creator A5067983801 @default.
- W2912225455 creator A5070936021 @default.
- W2912225455 date "2019-02-14" @default.
- W2912225455 modified "2023-10-18" @default.
- W2912225455 title "Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of a Bacteriophytochrome" @default.
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- W2912225455 doi "https://doi.org/10.1021/acs.jpcb.9b01117" @default.
- W2912225455 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6727380" @default.
- W2912225455 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30762368" @default.
- W2912225455 hasPublicationYear "2019" @default.
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