Radical damage in lipids investigated with the fragment molecular orbital method

Mandy C. Green, Hiroya Nakata, Dmitri G. Fedorov, Lyudmila V. Slipchenko

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

To quantify the thermodynamics for hydrogen abstraction lipids, the fragment molecular orbital method (FMO) is used to calculate structures and energies of the reactants and products. The analytic second derivative is developed for the open-shell Hartree-Fock formulation of FMO and used to calculate zero point energy corrections. The accuracy of FMO is evaluated for a lipid model and the errors in reaction energies are found not to exceed 0.5 kcal/mol. The reaction energies determined for multiple sites in two lipids are used to discuss likely sites and pathways of radical initiation in membranes.

Original languageEnglish (US)
Pages (from-to)56-61
Number of pages6
JournalChemical Physics Letters
Volume651
DOIs
StatePublished - May 1 2016
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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