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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/100/14259

Title: Low-Energy Electron-Induced Single Strand Breaks in 2 '-Deoxycytidine-3 '-monophosphate Using the Local Complex Potential Based Time-Dependent Wave Packet Approach
Authors: RENJITH, B
BHOWMICK, S
MISHRA, MK
SARMA, M
Keywords: PYRIMIDINE NUCLEOTIDES
VIBRATIONAL-EXCITATION
SCHRODINGER-EQUATION
CROSS-SECTIONS
BOND BREAKING
DNA BASES
DAMAGE
ATTACHMENT
SCATTERING
MECHANISM
Issue Date: 2011
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A,115(47)13753-13758
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'-deoxy-cytidine-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.
URI: http://dx.doi.org/10.1021/jp207952x
http://dspace.library.iitb.ac.in/jspui/handle/100/14259
ISSN: 1089-5639
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