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  [in Japanese] Electronic state calculation of the active center of Glucose Oxidase by QCLO method  [in Japanese]

Access this Article

Search this Article

Author(s)

Abstract

タンパク質のような巨大分子のカノニカル分子軌道(CMO)計算においては,初期値の精度が解を得るための重要な要素となる.擬カノニカル局在化軌道(QCLO)法は巨大分子の高精度な初期値作成方法の1 つである.これまでのQCLO 法プログラムはペプチド鎖を前提とするため,ヘテロ分子に対しては適用が困難であった.そこで,任意の化学構造を取り扱う新たなQCLO プログラムを開発し,ヘテロ分子に対してもQCLO 法を適用可能にした.本研究ではヘテロ分子FAD を活性中心として持つタンパク質グルコースオキシダーゼ(GOX)モデルに対して,新たなQCLO 法プログラムを用い,初期値の精度を解析した.また,CMO 計算により得られたGOX の活性中心の電子状態について解析した.

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

Codes

  • NII Article ID (NAID)
    130005074271
  • NII NACSIS-CAT ID (NCID)
    AN00127075
  • Text Lang
    JPN
  • Journal Type
    大学紀要
  • ISSN
    0037-105X
  • NDL Article ID
    026522488
  • NDL Call No.
    Z14-198
  • Data Source
    NDL  J-STAGE 
Page Top