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

Y. Aoki, F. L. Gu, Y. 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 - 2007
Event5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: Sept 25 2007Sept 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
Country/TerritoryGreece
CityCorfu
Period9/25/079/30/07

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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