Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 54, Issue 2, Pages 467-471Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201406910
Keywords
ab initio calculations; DNA; gas phase; mass spectrometry; molecular dynamics
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Funding
- Spanish MINECO [BIO2012-32868]
- Spanish National Institute of Bioinformatics (INB)
- European Research Council (ERC)
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By combining ion-mobility mass spectrometry experiments with sub-millisecond classical and abinitio molecular dynamics we fully characterized, for the first time, the dynamic ensemble of a model nucleic acid in the gas phase under electrospray ionization conditions. The studied oligonucleotide unfolds upon vaporization, loses memory of the solution structure, and explores true gas-phase conformational space. Contrary to our original expectations, the oligonucleotide shows very rich dynamics in three different timescales (multi-picosecond, nanosecond, and sub-millisecond). The shorter timescale dynamics has a quantum mechanical nature and leads to changes in the covalent structure, whereas the other two are of classical origin. Overall, this study suggests that a re-evaluation on our view of the physics of nucleic acids upon vaporization is needed.
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