The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study

Thomas B. Woolf, Vladimir G. Malkin, Olga L. Malkina, Dennis R. Salahub, Benoît Roux

Research output: Contribution to journalArticle

Abstract

The short-time-scale fluctuations in 15N chemical shift tensors are examined for an ensemble of N-methylacetamide complexes constructed from a molecular dynamics (MD) trajectory of the gramicidin A channel in a fully hydrated phospholipid bilayer. Sum-over-states density functional perturbation theory (SOS-DFPT) calculations reveal fluctuations in the magnitudes and orientations of the individual tensor components on the picosecond to femtosecond time scale. The MD/SOS-DFPT technique emerges as a valuable tool for gaining insight into the nature of the terms that enter the motionally averaged spectra observed experimentally. More extensive sampling should provide first-principles predictions of the spectra under experimental conditions.

Original languageEnglish (US)
Pages (from-to)186-194
Number of pages9
JournalChemical Physics Letters
Volume239
Issue number1-3
DOIs
StatePublished - Jun 9 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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