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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.