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Electron Attachment to the Nucleobase Uracil in Diethylene Glycol: The Signature of a Doorway.
Narayanan S J, Jishnu; Verma, Pooja; Adhikary, Amitava; Dutta, Achintya Kumar.
Afiliación
  • Narayanan S J J; Indian Institute of Technology Bombay, Chemistry, Powai, 400076, Mumbai, INDIA.
  • Verma P; Indian Institute of Technology Bombay, Chemistry, Powai, 400076, Mumbai, INDIA.
  • Adhikary A; Oakland University, Chemistry, Department of Chemistry, Oakland University, 146 Library Drive, 48309, Rochester, UNITED STATES OF AMERICA.
  • Dutta AK; Indian Institute of Technology Bombay, Chemistry, Department of Chemistry, IIT Bombay, Powai, 400076, Mumbai, INDIA.
Chemphyschem ; : e202400581, 2024 Sep 02.
Article en En | MEDLINE | ID: mdl-39221972
ABSTRACT
The cellular environment plays a significant role in low energy electron-mediated radiation damage to genetic materials. In this study, we have modeled the effect of the bulk medium on electron attachment to nucleobases in diethylene glycol (DEG) using uracil as a test case, in accordance with recent experimental work on the observation of dissociative quasi-free electron attachment to nucleoside via excited anion radical in solution (in DEG). Our EOM-CCSD-based quantum mechanical/molecular mechanical (QM/MM) simulations indicate that the electron scavenging by uracil in DEG is much slower than that observed in the aqueous medium due to its viscosity. This work also establishes that a doorway mechanism exists in uracil microsolvated and bulk solvated with DEG, with the dipole-bound state and solvent-bound state acting as doorway states, respectively.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: India Pais de publicación: Alemania