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A Novel Saturation Mutagenesis Approach: Single Step Characterization of Regulatory Protein Binding Sites in RNA Using Phosphorothioates

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Solvent effects on electron-driven proton-transfer processes: adenine-thymine base pairs.

Monika Dargiewicz¹, Malgorzata Biczysko, Roberto Improta

¹Dipartimento di Chimica Paolo Corradini and INSTM Village, Università di Napoli Federico II, Complesso Univ. Monte S. Angelo, via Cintia, 80126 Napoli, Italy.

Physical Chemistry Chemical Physics : PCCP

|March 9, 2012

Summary

Electron-driven proton transfer in DNA base pairs is studied using Time-Dependent Density Functional Theory (TD-DFT). Solvent effects significantly impact excited state proton transfer and deactivation pathways.

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Area of Science:

Computational chemistry
Quantum chemistry
Photochemistry

Background:

DNA base pairs like Adenine-Thymine are crucial for genetic information storage.
Understanding their photophysical and photochemical processes is vital for DNA stability and function.

Purpose of the Study:

To investigate Electron-Driven Proton Transfer (PT) in an Adenine-Thymine base pair.
To analyze the influence of gas phase and solvent environments on PT and deactivation mechanisms.

Main Methods:

Time-Dependent Density Functional Theory (TD-DFT) with M05-2X and PBE0 functionals.
Polarizable continuum model (PCM) for solvent effects.
Comparison with CC2 computational results.

Main Results:

TD-DFT accurately predicts barrierless PT in the excited state for the gas phase.
Solvent effects significantly alter excited state proton transfer and radiationless deactivation pathways.
Environmental factors influence CT excited state energy, PT barriers, and ground state energy gaps.

Conclusions:

TD-DFT is a validated method for studying excited state dynamics in DNA base pairs.
Accurate computational analysis of condensed-phase processes requires inclusion of environmental and dynamical solvation effects.