A Molecular Dynamics Study for the Structure Determination of the Signaling State in the Photocycle of Photoactive Yellow Protein

作者：Kamiya Motoshi; Ohmine Iwao^*

来源：Journal of Physical Chemistry B, 2010, 114(19): 6594-6600.

DOI：10.1021/jp910018d

The structure of the putative signaling state in the photocycle of photoactive yellow protein, pB, is investigated by molecular dynamics (MD), steered MD, and free energy calculations. The present work suggests that the structural change toward pB involves a translational displacement of the N-terminal region. The structural rearrangement around alpha 3, which is induced by the water molecular migration to the interior part of the protein during the formation of pB', makes the joint region between beta 1 and the N-terminal domain flexible and induces the structural displacement of beta 1 and the N-terminal domain.

• 出版日期2010-5-20