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DEVELOPMENT OF POLARIZATION POTENTIAL OF NUCLEIC ACID

Research Project

Project/Area Number 20550024
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKinjo Gakuin University

Principal Investigator

NAKAGAWA Setsuko  金城学院大学, 生活環境学部, 教授 (50050711)

Project Period (FY) 2008 – 2011
Project Status Completed (Fiscal Year 2011)
Budget Amount *help
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2011: ¥130,000 (Direct Cost: ¥100,000、Indirect Cost: ¥30,000)
Fiscal Year 2010: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2009: ¥130,000 (Direct Cost: ¥100,000、Indirect Cost: ¥30,000)
Fiscal Year 2008: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords分極ポテンシャル / 核酸 / ヌクレオチド / 分子動力学 / 多中心分極率 / 分極-電子ポテンシャル / 分極力場 / 分極一電子ポテンシャル
Research Abstract

The program of polarized one-electron potential optimization method(POPFIT) for a large-scale molecule was developed, and the polarization model potential parameters of the nucleic acid were determined. The model molecules used are a cytosine nucleotide and a guanine nucleotide including three segments(pCpCpC and pGpGpG). The polarization model potential consists of three terms of electrostatic, polarization, and Lennard-Jones. Atomic charges and multicenter polarizabilities were determined by the electrostatic potential optimization method and by polarized one-electron potential optimization method, respectively. When the interaction energies between the model molecule and Na+were calculated, the quantum mechanical calculation(B3LYP/6-31+G) results were able to be reproduced excellently.

Report

(6 results)
  • 2011 Annual Research Report   Final Research Report ( PDF )
  • 2010 Annual Research Report   Self-evaluation Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (4 results)

All 2011 Other

All Presentation (2 results) Remarks (2 results)

  • [Presentation] 核酸の分極ポテンシャルの開発2011

    • Author(s)
      中川節子
    • Organizer
      理論化学討論会
    • Place of Presentation
      岡山
    • Year and Date
      2011-05-13
    • Related Report
      2011 Final Research Report
  • [Presentation] 核酸の分極ポテンシャルの開発2011

    • Author(s)
      中川節子
    • Organizer
      理論化学討論会
    • Place of Presentation
      岡山大学(岡山県)
    • Year and Date
      2011-05-12
    • Related Report
      2011 Annual Research Report
  • [Remarks]

    • URL

      http://www.kinjo-u.ac.jp/naka/RESEARCH/index.html

    • Related Report
      2011 Final Research Report
  • [Remarks]

    • URL

      http://www.kinjo-u.ac.jp/naka/RESEARCH/index.html

    • Related Report
      2010 Annual Research Report

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Published: 2008-04-01   Modified: 2016-04-21  

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