Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase
Literature Information
Helga Dögg Flosadóttir, Hannes Jónsson, Snorri Th. Sigurdsson, Oddur Ingólfsson
Fragmentation of metastable anions of all deoxynucleosides and nucleosides constituting DNA and RNA has been studied experimentally and by computer simulations. The ions were formed through deprotonation in matrix assisted laser desorption/ionisation (MALDI). Clear difference in fragmentation patterns was obtained for nucleosides containing purinevs.pyrimidine bases. To elucidate the role of various potential deprotonation sites, systematic blocking by chemical modification was performed and this gave unambiguous correlation between deprotonation sites and fragments observed. Classical dynamics simulations of the fragmentation process, using density functional theory to describe the electronic degrees of freedom, were performed for the various deprotonation sites. These were found to reproduce the observed fragmentation patterns remarkably well.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














