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Studies on the Molecular Mechanics Calculation of Drugs Including Simulation of Infrared and Raman Spectra

Research Project

Project/Area Number 62570964
Research Category

Grant-in-Aid for General Scientific Research (C)

Allocation TypeSingle-year Grants
Research Field Physical pharmacy
Research InstitutionKyoto University

Principal Investigator

MACHIDA Katsunosuke  Professor, Faculty of Pharm. Sci., Kyoto Univ., 薬学部, 教授 (80025684)

Co-Investigator(Kenkyū-buntansha) MIWA Yoshihisa  Instructer, Faculty of Pharm. Sci., Kyoto Univ., 薬学部, 助手 (20093320)
TAGA Tooru  Lecturer, Faculty of Pharm. Sci., Kyoto Univ., 薬学部, 講師 (00025694)
Project Period (FY) 1987 – 1988
Project Status Completed (Fiscal Year 1988)
Budget Amount *help
¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1988: ¥300,000 (Direct Cost: ¥300,000)
Fiscal Year 1987: ¥1,200,000 (Direct Cost: ¥1,200,000)
Keywordsmolecular force field / vibrational spectra / dipole moment / alkanes / ethers / ketones / fatty acid dimers / molecular crystals / 弾性定数 / αーグリシン結晶 / カルボニル化合物 / 水素結合 / 格子エネルギー / 基準振動数 / 安息香酸 / p-フルオロ安息香酸 / 力の定数 / 自由エネルギー / n-ヘキサン / ジエチルエーテル / 半値巾
Research Abstract

Molecular mechanics calculation has drawn attention as a new approach to the study of structure-activity relationship of drugs. For complex polar molecules, however, the theromodynamical and structural data are hardly available in the isolated state. To overcome this difficulty, the present project has been planned to aim at utilizing the information on both the frequencies and the intensities of infrared and Raman spectra in the liquid or the crystalline state. The results so far obtained are as follows.
1. The fluxes of effective atomic charges have been used as essential parameters for elucidating infrared absorption intensities. Introducing these fluxes also as the potential parameters, the equilibrium structures, the thermodynamic functions, the dipole moments and the infrared and Raman spectra of saturated hydrocarbons, ethers, ketones and aldehydes have been simulaneously fitted.
2. Molecular mechanics calculation including the effect of intermolecular forces has been applied to the mixed crystals of benzoic acid and p-fluorobenzoic acid. The result is compatible with the fact that these two components form a solid solution.
3. The potential model of hydrogen bonds previously used for the normal coordinates analysis of benzoic acid and aspirin has been slightly modified to fit the dissociation energy and the structure of fatty acid dimers. The changes of infrared spectra on dimerization have also been elucidated on the basis of this model.
4. To simulate infrared and Raman spectra of large drug molecules in the crystalline state, an algorithm has been developed to include a given numer of low-frequency modes in the calculation of elastic constants. A specific effect of some normal modes on the elastic constants has been revealed by applying this method to -glycine crystal.

Report

(3 results)
  • 1988 Annual Research Report   Final Research Report Summary
  • 1987 Annual Research Report
  • Research Products

    (14 results)

All Other

All Publications (14 results)

  • [Publications] K.Machida,;H.Noma,;Y.Miwa.: Indian J.Pure Appl.Phys.26. 197-207 (1987)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y.Miwa,;K.Machida.: J.Am.Chem.Soc.110. 5183-5189 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] N.Yamamoto,;T.Taga.;K.Machida.: Acta Crystallogr.B45. (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y.Miwa.;K.Machida.: J.Am.Chem.Soc.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K. Machida; H. Noma; Y. Miwa: "Anisotropic Bond Polarizabilities and Molecular Mechanics Simulation of Raman Spectra of n-Alkanes" Indian J. Pure Appl. Phys.26. 197-207 (1987)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y. Miwa; K. Machida: "Molecular Mechanics Simulations of Thermodynamic Functions and Infrared Spectra of Alkanes" J. Am. Chem. Soc.110. 5183-5189 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] N. Yamamoto; T. Taga; K. Machida: "Structure of the Mixed Crystals of Benzoic Acid and p-Fluoro- benzoic Acid, and their Energy Evaluation by Empirical Potential Functions" Acta Crystallogr.B45. (1989)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y. Miwa; K. Machida: "Molecular Mechanics Calculations for Aliphatic Ethers Including the Simulations of Infrared and Raman Spectra" J. Am. Chem. Soc.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K.Machida;H.Noma;Y.Miwa: Indian J.Pure Appl.Phys.26. 197-207 (1987)

    • Related Report
      1988 Annual Research Report
  • [Publications] Y.Miwa;K.Machida: J.Am.Chem.Soc.110. 5183-5189 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] N.Yamamoto;T.Taga;K.Machida: Acta Crystallogr.B45. (1989)

    • Related Report
      1988 Annual Research Report
  • [Publications] Y.Miwa;K.Machida: J.Am.Chem.Soc.

    • Related Report
      1988 Annual Research Report
  • [Publications] Y. Miwa & K. Machida: J. Am. Chem. Soc.(1988)

    • Related Report
      1987 Annual Research Report
  • [Publications] N. Yamamoto;T. Taga & K. Machida: Acta Crystallogr. B.

    • Related Report
      1987 Annual Research Report

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Published: 1987-04-01   Modified: 2016-04-21  

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