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Theoretical Investigation of the Coupling between Hydrogen‐Atom Transfer and Stacking Interaction in Adenine–Thymine Dimers
Author(s) -
Villani Giovanni
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200971
Subject(s) - stacking , hydrogen bond , chemistry , dimer , thymine , crystallography , hydrogen atom , atom (system on chip) , base pair , interaction energy , molecule , computational chemistry , chemical physics , dna , organic chemistry , biochemistry , alkyl , computer science , embedded system
Three different dimers of the adenine–thymine (A‐T) base pair are studied to point out the changes of important properties (structure, atomic charge, energy and so on) induced by coupling between the movement of the atoms in the hydrogen bonds and the stacking interaction. The comparison of these results with those for the A‐T monomer system explains the role of the stacking interaction in the hydrogen‐atom transfer in this biologically important base pair. The results support the idea that this coupling depends on the exact dimer considered and is different for the NN and NO hydrogen bonds. In particular, the correlation between the hydrogen transfer and the stacking interaction is more relevant for the NN bridge than for the NO one. Also, the two different mechanisms of two‐hydrogen transfer (step by step and concerted) can be modified by the stacking interaction between the base pairs.