𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

✍ Scribed by Thomas B. Woolf; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub; Benoît Roux

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
709 KB
Volume
239
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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.

📜 SIMILAR VOLUMES

15N Chemical Shift Tensor Magnitude and
15N Chemical Shift Tensor Magnitude and Orientation in the Molecular Frame of Uracil Determined via MAS NMR
✍ Jörg Leppert; Bert Heise; Ramadurai Ramachandran 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 138 KB

The potential of heteronuclear MAS NMR spectroscopy for the characterization of (15)N chemical shift (CS) tensors in multiply labeled systems has been illustrated, in one of the first studies of this type, by a measurement of the chemical shift tensor magnitude and orientation in the molecular frame

15N Chemical-Shift Tensors and Hydrogen-
15N Chemical-Shift Tensors and Hydrogen-Bond Geometries of 3,5-Substituted Pyrazoles and Their Orientation in the Molecular Frame
✍ C.G. Hoelger; F. Aguilar-Parrilla; J. Elguero; O. Weintraub; S. Vega; H.H. Limba 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 213 KB

The results of various 15 N solid-state NMR experiments perin the molecular principal axis system (PAS) is necessary formed on solid samples of doubly 15 N-labeled 3,5-dimethylpyrafor the analysis of several solid-state NMR experiments, e.g., zole, 5-methyl-3-phenylpyrazole, (PMP), and 3,5-diphenylp

A study of the 15N NMR chemical shifts i
A study of the 15N NMR chemical shifts in substituted anilines and phenylhydrazines, and their derivatives
✍ Linsheng Li; Lina Zhang; Yunjun Lan; Changhui Zhang 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 88 KB

## Abstract The analysis of ^15^N chemical shift data from over a hundred anilines, __N__‐methyl anilines, __N__,__N__‐dimethyl anilines and phenylhydrazines with substituents in the phenyl ring leads to an empirical equation, δ~cal~ = δon + Δ__o__ + Δ__m__ + Δ__p__, for calculating ^15^N NMR chemi

Solvent Effect on the NMR Chemical Shiel
Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory
✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t