A Computational study on the correlation between out-of-plane mode of heme and redox potential

2016 Fiscal Year Final Research Report

• Project/Area Number: 26810012
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: University of Tsukuba (2015-2016); The Institute of Physical and Chemical Research (2014)
• Principal Investigator: MATSUI Toru 筑波大学, 数理物質系, 准教授 (70716076)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 酸化還元電位 / 密度汎関数理論 / ヘム / 溶媒和モデル / 面外振動

Outline of Final Research Achievements

I have computed the redox potential, an ability to transfer the electron, of a heme compound. A heme has a porphyrin ring which can control the redox potential of the heme by the molecular vibration. In this study, I have confirmed the phenomenon with more accurate computational schemes that I had proposed. Moreover, I found that the surroundings (hydrophobic or hydrophilic) could control the redox potential. Such a change can occur in any living things.

Free Research Field

計算化学