title: Computational modeling of photoexcitation in DNA single and double strands.
abstract: The photoexcitation of DNA strands triggers extremely complex photoinduced processes, which cannot be understood solely on the basis of the behavior of the nucleobase building blocks. Decisive factors in DNA oligomers and polymers include collective electronic effects, excitonic coupling, hydrogen-bonding interactions, local steric hindrance, charge transfer, and environmental and solvent effects. This chapter surveys recent theoretical and computational efforts to model real-world excited-state DNA strands using a variety of established and emerging theoretical methods. One central issue is the role of localized vs delocalized excitations and the extent to which they determine the nature and the temporal evolution of the initial photoexcitation in DNA strands.
authors.affiliation: Scientific Computing and Modeling NV, Vrije Universiteit, De Boelelaan 1083, 1081HV, Amsterdam, The Netherlands.
authors.forename: You
authors.initials: Y
authors.lastname: Lu
authors.forename: Zhenggang
authors.initials: Z
authors.lastname: Lan
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel
mesh_terms: D000225:Adenine / Q000737:chemistry / Q000528:radiation effects; D020029:Base Pairing / Q000528:radiation effects; D003596:Cytosine / Q000737:chemistry / Q000528:radiation effects; D004247:DNA / Q000737:chemistry / Q000528:radiation effects*; D004277:DNA, Single-Stranded / Q000737:chemistry / Q000528:radiation effects; D004583:Electrons; D004735:Energy Transfer; D006147:Guanine / Q000737:chemistry / Q000528:radiation effects; D006860:Hydrogen Bonding; D008962:Models, Theoretical; D009690:Nucleic Acid Conformation; D055668:Photochemical Processes; D013941:Thymine / Q000737:chemistry / Q000528:radiation effects; D014498:Uracil / Q000737:chemistry / Q000528:radiation effects
chemical_list: D004277:DNA, Single-Stranded; D014498:Uracil; D006147:Guanine; D003596:Cytosine; D004247:DNA; D000225:Adenine; D013941:Thymine