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Automated prediction of 15N, 13Cα, 13Cβ and 13C′ chemical shifts in proteins using a density functional database

✍ Scribed by Xiao-Ping Xu; David A. Case

Book ID
110321073
Publisher
Springer Netherlands
Year
2001
Tongue
English
Weight
237 KB
Volume
21
Category
Article
ISSN
0925-2738

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Performance of density functional models
Performance of density functional models to reproduce observed 13Cα chemical shifts of proteins in solution
✍ Jorge A. Vila; Héctor A. Baldoni; Harold A. Scheraga 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB

## Abstract The purpose of this work is to test several density functional models (namely, OPBE, O3LYP, OPW91, BPW91, OB98, BPBE, B971, OLYP, PBE1PBE, and B3LYP) to determine their accuracy and speed for computing ^13^C^α^ chemical shifts in proteins. The test is applied to 10 NMR‐derived conformat