An efficient local molecular dynamics polymerization simulation combined with an ab initio MO method

Peng Xie, Yuuichi Orimoto, Yuriko Aoki

研究成果: ジャーナルへの寄稿記事

6 引用 (Scopus)

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A new local ab initio molecular dynamics method, namely elongation molecular dynamics (ELG-MD) is proposed for highly efficient simulations of aperiodic polymer systems. ELG-MD combines the elongation method (ELG) with the Gear predictor corrector (GPC) algorithm of molecular dynamics simulation. In this method, the local gradients acting on the atom's nucleus in the active region are calculated by the ELG method while the equations of the nucleus's motion are solved by the GPC algorithm. In this work, the first application of this ELG-MD method is described to investigate the stable conformation of polyglycine with surrounding water molecules. The water effects on the structure of polyglycine are examined. The ELG-MD simulations show that the formation of the polyglycine helix is strongly induced by the hydrogen bonds observed in two types of H-bond rings.

元の言語英語
ページ(範囲)870-885
ページ数16
ジャーナルMaterials
6
発行部数3
DOI
出版物ステータス出版済み - 4 9 2013

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All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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