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

    Research output: Contribution to journalArticlepeer-review

    6 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)870-885
    Number of pages16
    JournalMaterials
    Volume6
    Issue number3
    DOIs
    Publication statusPublished - 2013

    All Science Journal Classification (ASJC) codes

    • Materials Science(all)

    Fingerprint Dive into the research topics of 'An efficient local molecular dynamics polymerization simulation combined with an ab initio MO method'. Together they form a unique fingerprint.

    Cite this