Electron holes are known to migrate along the DNA or RNA duplexes and to localize preferentially on successive guanines. The stationary point conformations of Gua pairs that can trap or let pass these holes have been characterized by quantum chemistry calculations. Here we show their recurrent occurrence in DNA and RNA X-ray structures, often in quadruplex conformations or in interaction with proteins, ligands or metal ions. These findings give support to the biological, possibly regulatory, roles of charge migration in cell functioning.

Key words: Charge migration in RNA and DNA; RNA and DNA conformations; Protein/DNA and protein/RNA interactions; Quantum chemistry calculations; Structural bioinformatics analyses.

This article can be cited as:

M. Rooman, E. Cauet, J. Lievin, R. Wintjens. Conformations Consistent with Charge Migration Observed in DNA and RNA X-ray Structures J. Biomol Struct Dyn 28(6), 949- 953 (2011).