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Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing
Author(s) -
Fonseca Guerra Célia,
Bickelhaupt F. Matthias
Publication year - 1999
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/(sici)1521-3773(19991004)38:19<2942::aid-anie2942>3.0.co;2-v
Subject(s) - counterion , charge (physics) , pairing , chemical physics , base pair , molecule , base (topology) , hydrogen bond , dna , transfer (computing) , crystal (programming language) , chemistry , physics , atomic physics , materials science , ion , computer science , condensed matter physics , quantum mechanics , mathematical analysis , biochemistry , superconductivity , mathematics , parallel computing , programming language
A hitherto unresolved discrepancy between theory and experiment is unraveled. Charge transfer and the influence of the environment in the crystal are vital for understanding the nature and for reproducing the structure of hydrogen bonds in DNA base pairs. The introduction of water molecules and a sodium counterion into the theoretical model (see picture) deforms the geometry of AT and GC in such a way that excellent agreement with the experimental structures is obtained.