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Empirical potential function calculations were carried out in order to investigate, in detail, the molecular structural characteristics of the C2-symmetric chlorophyll special-pair dimer proposed by Boxer and Closs and Shipman et al. as a model of P700, the phototrap pigment in photosystem 1 of plants. The results indicate that the calculated minimum energy structure corresponds to a stable minimum and is closely related to the proposed special-pair dimer structure.
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Oie et al. (2009) studied this question.
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