Maeve McAllister

PhD Student

Maeve

DBB.01.023

mmcallister19@qub.ac.uk

PhD Project:



Supervisors

Jorge Kohanoff Gareth Tribello

Interests

    Most Recent Publication

    Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution, Journal of Physical Chemistry Letters, 2015, 6, No. 15, pp. 3091
    doi: 10.1021/acs.jpclett.5b01011 Abstract Full Text

    Reactions that can damage DNA have been simulated using a combination of molecular dynamics and density functional theory. In particular, the damage caused by the attachment of a low energy electron to the nucleobase. Simulations of anionic single nucleotides of DNA in an aqueous environment that was modeled explicitly have been performed. This has allowed us to examine the role played by the water molecules that surround the DNA in radiation damage mechanisms. Our simulations show that hydrogen bonding and protonation of the nucleotide by the water can have a significant effect on the barriers to strand breaking reactions. Furthermore, these effects are not the same for all four of the bases.

    All of Maeve's publications

    My Research

    A brief summary of my recent research.