4.6 Article

Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil

期刊

JOURNAL OF PHYSICAL CHEMISTRY A
卷 125, 期 32, 页码 6995-7003

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.1c05288

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资金

  1. Office of Science, Basic Energy Sciences [DESC0019394]
  2. National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC0205CH11231]

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This paper explores the interaction between low-energy electrons and DNA in solution, focusing on the behavior of electronic states of solvated uracil anion through a combination of molecular dynamics and high-level electronic structure study. The dominant role of solvent reorganization followed by relaxation of the uracil core in stabilizing the solvated uracil anion is highlighted.
Electron attachment to DNA by low energy electrons can lead to DNA damage, so a fundamental understanding of how electrons interact with the components of nucleic acids in solution is an open challenge. In solution, low energy electrons can generate presolvated electrons, e(pre)(-), which are efficiently scavanged by pyrimidine nucleobases to form transient negative ions, able to relax to either stable valence bound anions or undergo dissociative electron detachment or transfer to other parts of DNA/RNA leading to strand breakages. In order to understand the initial electron attachment dynamics, this paper presents a joint molecular dynamics and high-level electronic structure study into the behavior of the electronic states of the solvated uracil anion. Both the valence pi* and nonvalence e(pre)(-) states of the solvated uracil system are studied, and the effect of the solvent environment and the geometric structure of the uracil core are uncoupled to gain insight into the physical origin of the stabilization of the solvated uracil anion. Solvent reorganization is found to play a dominant role followed by relaxation of the uracil core.

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