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Stacking Interactions and the Twist of DNA

V.R. Cooper ; Timo Thonhauser ; Aaron Puzder ; Elsebeth Schröder (Institutionen för teknisk fysik, Material- och ytteori) ; Bengt I. Lundqvist (Institutionen för teknisk fysik, Material- och ytteori) ; D.C. Langreth
Journal of the American Chemical Society Vol. 130 (2008), p. 1304.
[Artikel, refereegranskad vetenskaplig]

The importance of stacking interactions for the Twist and stability of DNA is investigated using the fully ab initio van der Waals density functional (vdW-DF). Our results highlight the role that binary interactions between adjacent sets of base pairs play in defining the sequence-dependent Twists observed in high-resolution experiments. Furthermore, they demonstrate that additional stability gained by the presence of thymine is due to methyl interactions with neighboring bases, thus adding to our understanding of the mechanisms that contribute to the relative stability of DNA and RNA. Our mapping of the energy required to twist each of the 10 unique base pair steps should provide valuable information for future studies of nucleic acid stability and dynamics. The method introduced will enable the nonempirical theoretical study of significantly larger pieces of DNA or DNA/amino acid complexes than previously possible.



Denna post skapades 2008-12-03. Senast ändrad 2015-12-17.
CPL Pubid: 79595

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)

Ämnesområden

Den kondenserade materiens fysik
Biologisk fysik
Kvantkemi

Chalmers infrastruktur