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Single Molecule Analysis of Laser Localized Psoralen Adducts
Published on: April 20, 2017
Low-energy electron-induced single strand breaks in 2'-deoxycytidine-3'-monophosphate using the local complex
Renjith B1, Somnath Bhowmick, Manoj K Mishra
1Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781 039, India.
Abstract:
Recent experimental and theoretical investigations on resonant electron scattering off DNA and DNA fragments using low-energy electrons (LEEs), to propose the mechanism for single strand breaks (SSBs) and double strand breaks (DSBs), have received considerable attention. It is our purpose here to understand theoretically the comprehensive route to SSB in a selected DNA fragment, namely, 2'-deoxycytidine-3'-monophosphate (3'-dCMPH), induced by LEE (0-3 eV) scattering using the local complex potential based time-dependent wave packet (LCP-TDWP) approach. To the best of our knowledge, there is no time-dependent quantum mechanical study that has been reported in the literature for this DNA fragment to date. Initial results obtained from our calculation in the gas phase provide a good agreement with experimental observation and show the plausibility of SSB at 0.75 eV, which is very close to the highest SSB yield reported from the experimental measurement (0.8 eV) on plasmid DNA in the condensed phase.
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