Molecular design of photoreceptor proteins for the use of multichannel optgenetics using all-atom quantum chemical calculations

2015 Fiscal Year Final Research Report

• Project/Area Number: 25540132
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Life / Health / Medical informatics
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: Sakurai Minoru 東京工業大学, バイオ研究基盤支援総合センター, 教授 (50162342)
• Co-Investigator(Renkei-kenkyūsha): Kandori Hideki 名古屋工業大学, 工学研究科, 教授 (70202033)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: チャネルロドプシン / プロテオロドプシン / 量子化学計算 / 吸収波長制御 / LOVドメイン / BLUFドメイン / 光応答 / ダイナミクス

Outline of Final Research Achievements

We analyzed the spectral tuning mechanism in channelrhodopsin and proteorhodopisin using all-atom quantum chemical calculations. On the basis of these results, we successfully identified amino acid residues that exert significant influences on the absorption maxima of these proteins, and furthermore designed mutants whose absorption maxima are largely shifted with respect to those of the wild type proteins. In addition, we intensively performed MD simulations to elucidate the photoresponse mechanism in LOV and BLUF domains, which are recently used as photoreceptors in many optgenetics experiments, from a viewpoint of molecular dynamics.

Free Research Field

生物物理学