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- W4313453892 abstract "The role of a methyl group in intramolecular vibrational energy redistribution (IVR) of the hydrogen-bonded adenine-thymine base pair has been studied using classical dynamics procedures. Energy transferred to the doorway bond thymine-NH from the vibrationally excited H2O(v) efficiently redistributes among various bonds of the base pair through vibration-to-vibration coupling, depositing a large fraction of the available energy in the terminal bond adenine-NH. On the other hand, the extent of energy flow in the reverse direction from the excited adenine-NH to thymine-NH is insignificant, indicating IVR in adenine-thymine resulting from the intermolecular interaction with a vibrationally excited H2O molecule, is direction-specific. The unidirectional flow is due to the coupling of stretch-torsion vibrations of a methyl group with conjugated bonds on the thymine ring, when the methyl rotor is present and is adjacent to the vibrationally excited thymine-NH. The insignificance of energy flow from the terminal-to-terminal bond in the reverse direction is attributed to the absence of a methyl group on the adenine moiety, even though the molecule has many CC and CN bonds coupled to their neighbors." @default.
- W4313453892 created "2023-01-06" @default.
- W4313453892 creator A5078786094 @default.
- W4313453892 date "2023-01-03" @default.
- W4313453892 modified "2023-10-14" @default.
- W4313453892 title "Influence of a Methyl Group on the Unidirectional Flow of Vibrational Energy in an Adenine–Thymine Base Pair" @default.
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- W4313453892 doi "https://doi.org/10.1021/acs.jpcb.2c07416" @default.
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