Electronic state calculation of the active center of Glucose Oxidase by QCLO method

• YOSHIDA Junya

  東京大学大学院　工学系研究科

• HIRANO Toshiyuki

  東京大学生産技術研究所　機械・生体系部門

• SATO Fumitoshi

  東京大学生産技術研究所　革新的シミュレーション研究センター

Bibliographic Information

Other Title

• QCLO法によるグルコースオキシダーゼ活性中心の電子状態計算
• QCLOホウ ニ ヨル グルコースオキシダーゼ カッセイ チュウシン ノ デンシ ジョウタイ ケイサン

Abstract

The accuracy of initial guess is important factor to get the solution of Canonical Molecular Orbital （CMO）calculation for large molecules, such as proteins. Quasi-Canonical Localized Orbital （QCLO） method is one of the methods to make precise initial guess of a huge molecule. The previous QCLO program was developed based on peptide structure, so it was difficult to apply it to hetero molecules. Then, we have developed the new QCLO program, which can treat an arbitrary chemical structure, and made it possible to apply QCLO method to hetero molecules. In this study, using the new QCLO program, we analyzed the accuracy of its initial guess for Glucose Oxidase （GOX） model, which has a hetero molecule FAD as its active center. Electronic structure of the GOX active center, which is obtained by CMO calculation, was also studied.

Journal

• SEISAN KENKYU

  SEISAN KENKYU 67 (3), 265-272, 2015

  Institute of Industrial Science The University of Tokyo

Details

• CRID: 1390001204061389568
• NII Article ID: 130005074271
• NII Book ID: AN00127075
• DOI: 10.11188/seisankenkyu.67.265
• ISSN: 18812058
• ISSN: 0037105X
• NDL BIB ID: 026522488
• Web Site: http://id.ndl.go.jp/bib/026522488
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I026522488
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed