A. Warshel et al., ON THE ENERGETICS OF THE PRIMARY ELECTRON-TRANSFER PROCESS IN BACTERIAL REACTION CENTERS, Journal of photochemistry and photobiology. A, Chemistry, 82(1-3), 1994, pp. 123-128
The energetics of the initial electron-transfer steps in photosyntheti
c bacterial reaction centers are evaluated by free-energy perturbation
calculations using several different treatments of the ionizable amin
o acid residues and of solvent molecules in and around the protein. Th
e calculations illustrate the problems associated with incomplete trea
tments of dielectric effects. Calculations that do not include mobile
solvent lead to large overestimates of the effects of ionized amino ac
id side-chains, and can give errors of up to 20 kcal mol-1 in the free
-energy difference between the ion-pair states P+B- and P+H-. When mob
ile solvent molecules are included, these two states are calculated to
be relatively close together in free energy.