Molecular Excited States in Proteins and Solutions: A Wave Function Approach and its Extension to Quantum Mechanical Force Field

2014 Fiscal Year Final Research Report

• Project/Area Number: 24350008
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: HASEGAWA Jun-ya 北海道大学, 触媒化学研究センター, 教授 (30322168)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 電子励起状態 / 分子間相互作用 / タンパク質 / 溶液

Outline of Final Research Achievements

Solvatochromism and fluorescent solvatochromism are well-known phenomena in chemistry and biology, such as human color vision and fluorescent proteins. On the basis of our previous studies, we found essential roles of molecular environment that furnishes various functions via molecular interactions. In this study, we developed an wave-function-based method to efficiently describe the molecular interactions in the excited states. We also developed an analytical method to decompose the excited-state molecular interactions energies into polarization and dispersion effects. These approaches were applied for solvatochromic systems in solutions and clarified the origin of the spectral shift at the molecular resolution and at the physical-term resolution.

Free Research Field

理論化学