Theoretical investigation of the coupling between the hydrogen transfer and the base pair opening in the adenine-thymine system

The coupling between the hydrogen atoms transfer and the base pair opening processes in the adenine-thymine system have been studied with a quantum-dynamics theoretical approach in a four-dimensional model. The modifications induced by the explicit inclusion of the out-of-plane hydrogen atom position in the two bridges have been evidenced and the consequences on the biological properties suggested. © 2007 Elsevier B.V. All rights reserved.