量子化学計算によるオキシトシンの安定構造に関する研究 Study on Stable Structures of Oxytocin by Full-Quantum Chemical Calculation

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Author(s)

Abstract

近年,タンパク質などの大規模分子の量子化学計算が実現している.しかし,タンパク質のエネルギー極小構造を探査する構造最適化計算はまだ現実的ではない.その理由は,一点計算のコストが依然高いこと,極めて多自由度であること,さらに一般に量子効果によってエネルギーポテンシャル形状が複雑になることがあげられる.本研究では,実用上の観点から,9 残基ペプチドであるオキシトシンの局所構造探査問題に焦点を絞り,局所安定構造の解析を行った.

Recently, full-quantum chemical calculation of large molecules such as proteins became computable. However, geometry optimization (energy minimization) of protein is not realistic because computational cost of single point calculation is still high, there are a very large number of degrees of freedom, and in general energy potential surface becomes complicated by the quantum effect. In this study, we focused the local geometry optimization problem of 9-residue peptide oxytocin in a practical point of view, and analyzed its locally stable structures.

Journal

  • SEISAN KENKYU

    SEISAN KENKYU 68(3), 219-223, 2016

    Institute of Industrial Science The University of Tokyo

Codes

  • NII Article ID (NAID)
    130005153091
  • NII NACSIS-CAT ID (NCID)
    AN00127075
  • Text Lang
    ENG
  • Journal Type
    大学紀要
  • ISSN
    0037-105X
  • NDL Article ID
    027482119
  • NDL Call No.
    Z14-198
  • Data Source
    NDL  J-STAGE 
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