@misc{oai:repo.qst.go.jp:00077822,
 author = {Takahashi, Hideaki and Suzuoka, Daiki and Sakuraba, Shun and Morita, Akihiro and Sakuraba, Shun},
 month = {Dec},
 note = {How enzymes accelerate the electron transfer? We studied the photosystem II (PSII), a key enzyme in the photosynthesis to generate molecular oxygen, to elucidate the role of enzymatic environments. The energetics of the enzymatic reactions was studied with QM/MM simulations of the manganese cluster (CaMn4O5) in the PSII. A B3LYP level calculation coupled with the free energy estimation using the energy representation method revealed that the Mn cluster reduces the vertical oxidation free energy by 64.8 kcal/mol. A decomposition analysis of the free energy revealed that the enzymatic complex (proteins, ligands, lipids and ions) lowers the oxidation free energy, whereas the solvent water makes a net positive free energy contribution to the overall oxidation free energy., 3rd QST International Symposium},
 title = {Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster},
 year = {2019}
}