Density-functional molecular dynamics studies of biologically relevant iron and cobalt complexes with macrocyclic ligands

Ivan Degtyarenko, X. Biarnés, R.M. Nieminen, C. Rovira

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)
Original languageEnglish
Pages (from-to)1497-1513
JournalCoordination Chemistry Reviews
Volume252
Issue number12-14
Publication statusPublished - 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • Ab initio molecular dynamics
  • Adenosylcobalamin
  • Car?Parrinello method
  • Heme models
  • Methylcobalamin
  • Organocobalt complexes

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