Double Proton Coupled Charge Transfer in DNA | Zendy

Gervasio Francesco Luigi | Zendy; Boero Mauro | Zendy; Parrinello Michele | Zendy

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Double Proton Coupled Charge Transfer in DNA

Author(s) -

Gervasio Francesco Luigi,

Boero Mauro,

Parrinello Michele

Publication year - 2006

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.200602106

Subject(s) - proton , tautomer , charge (physics) , transfer (computing) , polaron , chemical physics , chemistry , density functional theory , double strand , atomic physics , physics , computational chemistry , molecular physics , dna , stereochemistry , nuclear physics , dna damage , quantum mechanics , computer science , electron , biochemistry , parallel computing

Double or nothing : Large‐scale density functional calculations are used to study the formation of a large polaron on three proximal guanines (see picture). The formation was observed by step by step following of a proton‐coupled charge transfer. The role played by the double proton transfer and a new and unexpected role for the tautomers of G and C were found.

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