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Parametrization, molecular dynamics simulation and calculation of electron spin resonance spectra of a nitroxide spin label on a poly-alanine alpha helix
The nitroxide spin label 1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl-methanethiosulfonate (MTSSL), commonly used in site-directed spin labeling of proteins, is studied with molecular dynamics (MD) simulations. After developing force field parameters for the nitroxide moiety and the spin label linke...
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| Main Authors: | , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2008
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2766176/ https://ncbi.nlm.nih.gov/pubmed/18412413 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp711375x |
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