(68) Dependence of electronic properties of DNA single strands on size and environment
Date:
Contributors: Mauracher, A. , & Huber, S. E.
Venue: Milestones in Molecular Simulations, London, United Kingdom, June 21, 2019
Abstract: Modelling DNA single strands with several nucleobases remains a computational challenge when the electron distribution is explicitly considered. This is a necessity for a detailed understanding of possible reaction pathways. Here, we report a density functional theory study on the length dependence of electronic properties of DNA single strands consisting of up to eight cytosine units. We also study systems in which the cytosine either at the 5’ end or 3’ end is replaced by the anticancer agent gemcitabine. These systems are investigated without and with Na counterions, both in the gas phase and in a polarizable continuum to model an aqueous solvent. We investigate the effects of strand lengths, Na counterions and the presence of a polarizable continuum on vertical electron affinities, vertical ionization energies and solvation energies.