Ultrafast nonadiabatic fragmentation dynamics of biomolecules

Pablo López-Tarifa (1) , Dariusz Grzegorz Piekarski (2) , Estefanía Rossich (2) , Marie-Anne Hervé Du Penhoat (3) , Rodolphe Vuilleumier (4) , Marie-Pierre Gaigeot (5, 6) , Ivano Tavernelli (1) , Marie-Françoise Politis (5) , Yang Wang (7) , Sergio Díaz-Tendero (2) , Fernando Martín (7, 2) , Manuel Alcamí (7, 2)

1 EPFL - Ecole Polytechnique Fédérale de Lausanne
2 UAM - Universidad Autónoma de Madrid
3 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
4 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)
5 LAMBE - Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
6 IUF - Institut universitaire de France
7 IMDEA - Instituto Madrileño de Estudios Avanzados

Fragmentation of doubly charged biomolecules, uracil and amino acids, has been investigated using different ab inito Molecular Dynamics Methods. Time-Dependent Density Functional Theory Molecular Dynamics give a description of the non-adiabatic effects, the charge redistributions that occur in the first few femtoseconds and reveal the importance of the chemical environment. The combination of different techniques allow us to interpret the complex multicoincident spectra obtained experimentally when the molecules collides with ions or are excited with synchrotron radiation.

Domains: Biochemistry, Molecular Biology

Pablo López-Tarifa, Dariusz Grzegorz Piekarski, Estefanía Rossich, Marie-Anne Hervé Du Penhoat, Rodolphe Vuilleumier, et al.. Ultrafast nonadiabatic fragmentation dynamics of biomolecules. Journal of Physics: Conference Series, 2014, 488, pp.012037. ⟨10.1088/1742-6596/488/1/012037⟩. ⟨hal-01053093⟩