Amino acid protonation states determine binding sites of the secondary ubiquinone and its anions in the Rhodobacter sphaeroides photosynthetic reaction center
Article Abstract:
The photosynthetic reaction center of Rhodobacter sphaeroides, which supports the existence of two binding sites of the secondary ubiquinone (Q(sub B)), was investigated using molecular dynamics simulation. The average binding site of Q(sub B) in both neutral and radical anionic forms in each of four possible nearby amino acid protonation states is described. Results showed that the protonation states of the GLU L212 and ASP L213 amino acids have a significant effect on the two binding sites of Q(sub B).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Modeling a liquid crystal dynamics by atomistic simulation with an ab inito derived force field
Article Abstract:
Atomistic molecular dynamics (MD) simulations of 4-n-pentyl 4'-cyano-biphenyl (5CB) were performed by adopting a specific ab inito derived force field. Two state points in the nematic phase and three in the isotropic phase were considered.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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