Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations

• Published in: Journal of biomolecular structure & dynamics Vol. 32; no. 4; pp. 532 - 545
• Main Authors: Rooman, Marianne, Wintjens, René
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis 03.04.2014
• Subjects: charge distribution; charge transfer; DNA - chemistry; DNA stacks; electron holes; homo-nucleobase stacks; hybrid density functional theory; Models, Theoretical; Nucleic Acid Conformation; oxidative damage; quantum chemistry calculations; radical cations; spin density distribution; vertical ionization potential

DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was perfo...