Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides

Yan, Zhang; Wang, Jiayue; Yang, Songqiu

doi:10.1039/c9cp00536f

Cited by 15 publications

(16 citation statements)

References 46 publications

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“…There are prior reports of the QM/MM based explicit solvation studies on the electron attachment to nucleobases existing in the literature [22][23][24][25] . However, all of them use the DFT method for the QM region.…”

Section: Introductionmentioning

confidence: 99%

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Electron Attachment to Cytosine: The Role of Water

2021

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We present an EOM-CCSD based QM/MM study on the electron attachment process to cytosine, solvated in water. The microhydration studies cannot capture the effect of bulk water environment on the electron attachment process and one need to include large number of water molecules in the calculation to get converged results. The electron attachment in the bulk solvated cytosine happened through a doorway mechanism, where the initial electron is localized on water. The electron subsequently gets transferred to cytosine by mixing of electronic and nuclear degrees of freedom which happens at an ultrafast time scale. The bulk water environment stabilizes the cytosine bound anion by an extensive hydrogen-bonding network and enhances the electron transfer rate by manifold from that observed in the gas phase. The predicted adiabatic electron affinity and electron transfer rate obtained from our QM/MM calculations are consistent with the available experimental results.

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Section: Introductionmentioning

confidence: 99%

“…Prior reports of QM/MM-based explicit solvation studies on the electron attachment to nucleobases exist in the literature. − However, all of them use the density functional theory (DFT) method for the QM region. The standard DFT functionals perform poorly for anions due to the self-interaction problem .…”

Section: Introductionmentioning

confidence: 99%

Electron Attachment to Cytosine: The Role of Water

2021

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“…The most popular multi‐level approach is QM/MM method, where the solute is treated using QM, and the surrounding water molecules are treated with molecular mechanics (MM). A limited number of QM/MM based explicit solvation studies on the electron attachment to the genetic material has been reported in recent times. However, they are mostly restricted to nucleobases.…”

Section: Introductionmentioning

confidence: 99%

Interactions of Solvated Electrons with Nucleobases: The Effect of Base Pairing

2020

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We have investigated the effect of base pairing on the electron attachment to nucleobases in bulk water, taking the guanineÀ cytosine (GC) base pair as a test case. The presence of the complementary base reinforces the stabilization effect provided by water and preferentially stabilizes the anion by hydrogen bonding. The electron attachment in bulk-solvated GC happens through a doorway mechanism, where the initial electron attached state is water bound, and it subsequently gets converted to a GC bound state. The additional electron in the final GC bound state is localized on the cytosine, similar to that in the gas phase. The transfer of the electron from the initial water-bound state to the final GC bound state happens due to the mixing of electronic and nuclear degrees of freedom and takes place at a picosecond time scale.[a] Dr.

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“…Such a combined scheme was used recently for studying ionization and electron attachment to nucleic acid components and its successful application was reported. [72] In this case, we could observe an interesting trend: addition of explicit solvent molecules lowered the ionization energy while addition of nonpolarizable solvent molecules corrected this lowering. Combination of the largest quantum zones (40, resp.…”

Section: Resultsmentioning

confidence: 81%