This title appears in the Scientific Report :
2015
Please use the identifier:
http://dx.doi.org/10.1002/anie.201406910 in citations.
Structure and Dynamics of Oligonucleotides in the Gas Phase
Structure and Dynamics of Oligonucleotides in the Gas Phase
By combining ion-mobility mass spectrometry experiments with sub-millisecond classical and ab initio 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 unfo...
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Personal Name(s): | Arcella, Annalisa |
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Dreyer, Jens / Ippoliti, Emiliano / Ivani, Ivan / Portella, Guillem / Gabelica, Valérie / Carloni, Paolo / Orozco, Modesto (Corresponding Author) | |
Contributing Institute: |
GRS; GRS Computational Biomedicine; IAS-5 Computational Biomedicine; INM-9 |
Published in: | Angewandte Chemie / International edition, 54 (2015) 2, S. 467–471 |
Imprint: |
Weinheim
Wiley-VCH
2015
|
DOI: |
10.1002/anie.201406910 |
PubMed ID: |
25417598 |
Document Type: |
Journal Article |
Research Program: |
Theory, modelling and simulation |
Publikationsportal JuSER |
By combining ion-mobility mass spectrometry experiments with sub-millisecond classical and ab initio 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 theother 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. |