THE BACKBONE N-15 CHEMICAL-SHIFT TENSOR OF THE GRAMICIDIN CHANNEL - AMOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL STUDY

Citation
Tb. Woolf et al., THE BACKBONE N-15 CHEMICAL-SHIFT TENSOR OF THE GRAMICIDIN CHANNEL - AMOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL STUDY, Chemical physics letters, 239(1-3), 1995, pp. 186-194
Citations number
31
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
239
Issue
1-3
Year of publication
1995
Pages
186 - 194
Database
ISI
SICI code
0009-2614(1995)239:1-3<186:TBNCTO>2.0.ZU;2-3
Abstract
The short-time-scale fluctuations in N-15 chemical shift tensors are e xamined for an ensemble of N-methylacetamide complexes constructed fro m a molecular dynamics (MD) trajectory of the gramicidin A channel in a fully hydrated phospholipid bilayer. Sum-over-states density functio nal perturbation theory (SOS-DFPT) calculations reveal fluctuations in the magnitudes and orientations of the individual tenser components o n 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 experimental ly. More extensive sampling should provide first-principles prediction s of the spectra under experimental conditions.