Theoretical investigation of the coupling between hydrogen atoms transfer and stacking interaction in guanine–cytosine dimers
Literature Information
The effect of the stacking interaction on some properties of the guanine–cytosine (G–C) base pair has been studied. In particular, the strength of the hydrogen bonds, the mechanism of hydrogen transfer and the charge redistribution intra- and inter-base pair have been analyzed in the three canonical dimers. The inclusion of both the stacking interaction and of the hydrogen bond interaction between the bases allows us to study both the local and the long-range phenomena of DNA. The comparison of these results with those of the G–C monomeric system supports the idea that the variations of these properties depend from the exact dimer considered and are different for one or another hydrogen bond. Also the different mechanisms of two hydrogen transfer (step to step and concerted) can be modified by the stacking interaction between the base pairs. The comparison with previous data shows that some generalizations found in literature must be analyzed in detail.
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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.










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