Document Detail

Rapid, accurate and simple model to predict NMR chemical shifts for biological molecules.
MedLine Citation:
PMID:  21086975     Owner:  NLM     Status:  In-Process    
We present a new model to predict chemical shifts for biological molecules. It is simple, fast, and involves a limited number of parameters. It is particularly adapted to be used in molecular dynamics studies with a molecular mechanic potential. We test the model for polyamines, which are rather small molecules, as well as for proteins for which a lot of NMR chemical shifts are available. The tests show that our simple and fast model is competitive, by its accuracy, with sophisticated models specifically developed for proteins. It was also seen to be successful for polyamines.
Zeinab Atieh; Monique Aubert-Frécon; Abdul-Rahman Allouche
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Publication Detail:
Type:  Journal Article     Date:  2010-11-18
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  114     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2010 Dec 
Date Detail:
Created Date:  2010-12-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  16388-92     Citation Subset:  IM    
Université de Lyon, F-69622 Lyon, France.
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