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. 2014 Jun 23;5:4170. doi: 10.1038/ncomms5170

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(a) Site energies of the eight cofactors calculated in vacuum and in PSII are compared at 300 K. (b) The site energy shift due to the PSII complex (ΔE=E_PSII−E_vacuum) are displayed for the static crystal structures (light grey), 300 K MD simulations (dark grey) and 77 K MD simulations (white stripes). (c) Site energy differences between pairs of cofactors located in the active (D1) and inactive (D2) branches are compared for two monomers (M1 and M2) in the crystal structure. (d) The same as in c, except that the results for 300 K MD simulations are shown.