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Effects of Dynamics and Environment on 15 N Chemical Shielding Anisotropy in Proteins. A Combination of Density Functional Theory, Molecular Dynamics Simulation, and NMR Relaxation

✍ Scribed by Scheurer, C.; Skrynnikov, N. R.; Lienin, S. F.; Straus, S. K.; Brüschweiler, R.; Ernst, R. R.


Book ID
127395366
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
135 KB
Volume
121
Category
Article
ISSN
0002-7863

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Solvent Effect on the NMR Chemical Shiel
✍ 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