Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin Article

Elenewski, Justin E, Hackett, John C. (2013). Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin . JOURNAL OF COMPUTATIONAL CHEMISTRY, 34(19), 1647-1660. 10.1002/jcc.23311

Open Access

keywords

  • APPROXIMATION
  • BOND
  • CHLOROPEROXIDASE
  • CORRELATION-ENERGY
  • Chemistry
  • Chemistry, Multidisciplinary
  • EPOXIDATION
  • HYDROXYLATION
  • MAGNETIC-PROPERTIES
  • MODEL
  • Physical Sciences
  • QM/MM
  • REACTIVE INTERMEDIATE
  • Science & Technology
  • compound I
  • cytochrome P450
  • density functional theory
  • plane waves

Digital Object Identifier (DOI)

publisher

  • WILEY

start page

  • 1647

end page

  • 1660

volume

  • 34

issue

  • 19