Elongation method applied to aperiodic systems- Random polypeptides, high spin alignment, polymer in solvent, and DNA

Yuriko Aoki, F. L. Gu, Yuuichi Orimoto, S. Suhai, A. Imamura

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    5 Citations (Scopus)

    Abstract

    A theoretical method, which makes us possible to efficiently obtain the electronic states of random polymers by combining oligomers at a time, is proposed. This technique is developed at the both levels of semi-empirical method by incorporating it into MOPAC and ab initio method into GAMESS program packages. The reliability and the efficiency of this method are confirmed by applying mostly to aperiodic systems such as random polypeptides, open-shell system with spin helix, polythiophenes in solvent, and DNA.

    Original languageEnglish
    Title of host publicationComputational Methods in Science and Engineering - Theory and Computation
    Subtitle of host publicationOld Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007
    PublisherAmerican Institute of Physics Inc.
    Pages120-137
    Number of pages18
    Edition1
    ISBN (Print)9780735404779
    DOIs
    Publication statusPublished - Jan 1 2007
    Event5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
    Duration: Sep 25 2007Sep 30 2007

    Publication series

    NameAIP Conference Proceedings
    Number1
    Volume963
    ISSN (Print)0094-243X
    ISSN (Electronic)1551-7616

    Other

    Other5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
    CountryGreece
    CityCorfu
    Period9/25/079/30/07

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)

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