Document Detail


(13)C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models.
MedLine Citation:
PMID:  18785238     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Precise theoretical predictions of NMR parameters are helpful for the spectroscopic identification of complicated biological molecules, especially for the carbon shielding tensors in amino acids. The (13)C shielding tensors of various crystalline amino acids and peptides have been calculated using the gauge-including projector augmented wave (GIPAW) method based on two different periodic structure models, namely that deduced from available crystallographic data and that from theoretically optimized structures. The incorporation of surrounding lattice effects is found to be crucial in obtaining reliable predictions of (13)C shielding tensors that are comparable to the experimental data. This is accomplished by refining the experimental crystallographic data of the amino acids and peptides at the GGA/PBE level by which more accurate intramolecular C--H bond lengths and intermolecular hydrogen-bonding interactions are obtained. Accordingly, more accurate predictions of (13)C shielding tensors comparable to the experimental results (within a maximum deviation of +/-10 ppm) were achieved, rendering more explicit (13)C shielding tensors assignments for solid biological systems particularly for amino acids with multiple carboxyl carbons, such as asparagine, glutamine, and glutamic acid.
Authors:
Anmin Zheng; Shang-Bin Liu; Feng Deng
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  30     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2009 Jan 
Date Detail:
Created Date:  2008-12-18     Completed Date:  2009-01-15     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  222-35     Citation Subset:  IM    
Copyright Information:
(c) 2008 Wiley Periodicals, Inc.
Affiliation:
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Center for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, The Chinese Academy of Sciences, Wuhan 430071, China.
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MeSH Terms
Descriptor/Qualifier:
Amino Acids / chemistry*
Carbon / chemistry
Carbon Isotopes / chemistry*
Computer Simulation
Crystallization
Hydrogen Bonding
Magnetic Resonance Spectroscopy / methods*
Models, Molecular
Molecular Structure
Peptides / chemistry*
Static Electricity
Chemical
Reg. No./Substance:
0/Amino Acids; 0/Carbon Isotopes; 0/Peptides; 7440-44-0/Carbon

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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