Conformational analyses of an alanine oligomer during chain propagation using quantum chemical calculations

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説明

The conformational convergent calculations of alanine oligomer (2- to 7-mer) were performed by QCC in the order starting from 2-mer (4 × 164 kinds). The ϕ/ψ of 4- to 7-mer was converged to three types; α-helix (g+/g+ or g−/g−), PPII-like (g+/g− or g−/g+) and β-extended (t+/t− or t−/t+), in lower energy order. PPII-like was different from the PPII (g−/t+) reported, and considered to be 2.27 ribbon . The energy differences in left- and right-handed ‘methyl type’ of end group were found.

収録刊行物

  • Polymer Journal

    Polymer Journal 47 369-378, 2015-03-04

    Springer Science and Business Media LLC

詳細情報 詳細情報について

  • CRID
    1873116918091932416
  • DOI
    10.1038/pj.2015.8
  • ISSN
    13490540
    00323896
  • データソース種別
    • OpenAIRE

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