Rotational Correlation Times of Internuclear Vectors in a DNA Duplex with G–A Mismatch Determined in Aqueous Solution by Complete Relaxation Matrix Analysis of Off-Resonance ROESY (O-ROESY) Spectra
| Autor: | Thomas L. James, He Liu, Kazuo Kuwata, Thomas Schleich |
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| Rok vydání: | 1997 |
| Předmět: |
Nuclear and High Energy Physics
Aqueous solution Protein Conformation Chemistry Biophysics Signal Processing Computer-Assisted DNA Condensed Matter Physics Biochemistry Molecular physics Spectral line Molecular dynamics Nuclear magnetic resonance Duplex (building) Spin diffusion Humans A-DNA Nuclear Magnetic Resonance Biomolecular Rotational correlation time Macromolecule |
| Zdroj: | Journal of Magnetic Resonance. 128:70-81 |
| ISSN: | 1090-7807 |
| DOI: | 10.1006/jmre.1997.1212 |
| Popis: | Complete relaxation matrix analysis of the off-resonance ROESY (O-ROESY) spectra is presented and demonstrated for a synthetic DNA duplex with two G–A mismatches, d (GCTGTCGAAAGC) 2 , in solution. The internuclear distance and the rotational correlation time of the internuclear vector could be garnered simultaneously using complete relaxation matrix analysis of O-ROESY, by which spin diffusion effects could be accommodated. Correlation times in the terminal and the mismatched regions were significantly reduced compared to those in other regions, indicating the conformational flexibility of the mismatched pair. The average structure obtained by restrained molecular dynamics simulation with inclusion of variations of the rotational correlation times also indicated a general tendency of the mismatched and contiguous bases to flip to the outside of the double strand. Off-resonance ROESY combined with the complete relaxation matrix analysis method may offer an alternative way to investigate the structures and dynamics of biological macromolecules. |
| Databáze: | OpenAIRE |
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