title: Proton transfer and associated molecular rearrangements in the photocycle of photoactive yellow protein: role of water molecular migration on the proton transfer reaction.
abstract: The mechanism of the proton transfer and the concomitant molecular structural and hydrogen bond rearrangements after the photoisomerization of the chromophore in the photocycle of photoactive yellow protein are theoretically investigated by using the QM/MM method and molecular dynamics calculations. The free energy surface along this proton-transfer process is determined. This work suggests the important role of the water molecular migration into the moiety of chromophore, which facilitates proton transfer by the hydrogen bond rearrangement and the hydration of the pB' state.
authors: Chemistry Department, Nagoya University, 1 Furocho, Chikusaku, Nagoya 464-8602, Japan.
authors: Motoshi
authors: M
authors: Kamiya
authors: Shinji
authors: S
authors: Saito
authors: Iwao
authors: I
authors: Ohmine
mesh_terms: D001120:Arginine / Q000235:genetics / Q000378:metabolism; D001426:Bacterial Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism*; D018698:Glutamic Acid / Q000235:genetics / Q000378:metabolism; D006860:Hydrogen Bonding; D008958:Models, Molecular; D010777:Photochemistry; D020283:Photoreceptors, Microbial / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism*; D020033:Protein Isoforms / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D017434:Protein Structure, Tertiary; D011522:Protons; D014867:Water / Q000737:chemistry*
chemical_list: D001426:Bacterial Proteins; D020283:Photoreceptors, Microbial; D020033:Protein Isoforms; D011522:Protons; C050162:photoactive yellow protein, Bacteria; D014867:Water; D018698:Glutamic Acid; D001120:Arginine