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A comparison of methods for calculating NMR cross-relaxation rates (NOESY and ROESY intensities) in small peptides

โœ Scribed by K. Anton Feenstra; Christine Peter; Ruud M. Scheek; Wilfred F. van Gunsteren; Alan E. Mark


Book ID
110391180
Publisher
Springer Netherlands
Year
2002
Tongue
English
Weight
422 KB
Volume
23
Category
Article
ISSN
0925-2738

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A comparison of quantum chemical models
โœ Seongho Moon; David A. Case ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 211 KB

## Abstract This article compares several quantum mechanical approaches to the computation of chemical shielding tensors in peptide fragments. First, we describe the effects of basis set quality up to the complete basis set (CBS) limit and level of theory (HF, MP2, and DFT) for four different atoms