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Start Over Author "Filatov, Michael" Topic data analysis Publication Year Range Last 50 years Publisher royal society of chemistry

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1 results on '"Filatov, Michael"'

1. NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination.

Author

Mulder, Frans A. A. and Filatov, Michael

Subjects
*NUCLEAR magnetic resonance spectroscopy, *DATA analysis, *CHEMICAL reactions, *PROTEIN structure, *CHEMINFORMATICS, *MOLECULAR dynamics
Abstract

In this tutorial review, we discuss the utilization of chemical shift information as well as ab initiocalculations of nuclear shieldings for protein structure determination. Both the empirical and computational aspects of the chemical shift are reviewed and the role of molecular dynamics and the accuracy of different computational methods are discussed. It is anticipated that incorporating theoretical information on chemical shifts will increase the accuracy of protein structures, in the solid and liquid state alike, and extend the applicability of NMR spectroscopy to ever larger systems. [ABSTRACT FROM AUTHOR]

Published
2010
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