MODELING OF THE MECHANISM OF CONJUGATED PROTON AND ELECTRON TRANSFER REACTIONS IN BACTERIAL PHOTOSYNTHETIC REACTION CENTERS:QM/MM CALCULATIONS OF ZINC-QUINONE COMPLEXES

摘要

The mechanism of conjugated proton and electron transfer reactions in bacterial photosynthetic reaction centers(BPRCs)was studied by combined quantum mechanics/molecular mechanics methods.The molecular models were constructed on the basis of experimental X-ray diffraction data on the BPRC from Rhodobacter sphaeroides(PDB ID:1AIG),in which the iron ion was replaced with zinc.