Performance of Density Functional Models to Reproduce Observed (13)C(α) Chemical Shifts of Proteins in Solution

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 conformations of the 7...

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Bibliographic Details
Main Authors: Vila, Jorge A., Baldoni, Héctor A., Scheraga, Harold A.
Format: Artigo
Language:Inglês
Published: 2009
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC2779021/
https://ncbi.nlm.nih.gov/pubmed/18780343
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21105
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