Study on Stable Structures of Oxytocin by Full-Quantum Chemical Calculation

• KIHIRA Shogo

  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

• 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
• リョウシ カガク ケイサン ニ ヨル オキシトシン ノ アンテイ コウゾウ ニ カンスル ケンキュウ

Abstract

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

Details

• CRID: 1390001204062575744
• NII Article ID: 130005153091
• NII Book ID: AN00127075
• DOI: 10.11188/seisankenkyu.68.219
• ISSN: 18812058
• ISSN: 0037105X
• NDL BIB ID: 027482119
• Web Site: http://id.ndl.go.jp/bib/027482119
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I027482119
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed