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  • Conformational Polymorphism Analysis of Aspirin Crystal with a Crystal Calculation Method  [in Japanese]

    OBATA Shigeaki , GOTO Hitoshi

    … In order to explore the possible polymorphs of aspirin crystal recently discovered in the subtle crystal packing form, conformational analysis of aspirin monomer and conformational polymorphism analysis of aspirin crystal were carried out using CONFLEX/KESSHOU (CONFLEX/K) which have implemented all functions of our crystal calculation program KESSHOU into our molecular mechanics program CONFLEX having an efficient conformational space search method. …

    Journal of Computer Chemistry, Japan 7(4), 151-164, 2008-12-15

    J-STAGE  References (42)

  • Parallelization of Crystal Calculation for Large-Scale Molecular Crystal Structure Analysis  [in Japanese]

    Obata Shigeaki , Goto Hitoshi

    … In this paper, parallel distributed-computing technique and its performance for a large-scale molecular crystal calculation program CONFLEX/KESSHOU (CONFLEX/K), which is combined our versatile computational chemistry tool CONFLEX and a crystal structure optimization method KESSHOU have been proposed. …

    Journal of Computer Aided Chemistry (9), 8-16, 2008

    J-STAGE 

  • Practice of polymorphism analysis with crystal calculation method

    Obata Shigeaki , Takada Yasuhito , Goto Hitoshi

    … Recently, we have been developed CONFLEX/KESSHOU (CONFLEX/K) which can be performed analysis and prediction for conformational polymorphism of a flexible organic molecule. … In this work, conformational polymorphism analysis of acetylsalicylic acid (aspirin) known as analgesic and anti-inflammatory drug was carried out using CONFLEX/K. …

    Proceedings of the Symposium on Chemoinformatics 2008(0), O3-O3, 2008

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