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
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- Polymer Journal
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Polymer Journal 47 369-378, 2015-03-04
Springer Science and Business Media LLC