Electron initiated chemistry in biomolecules
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
The collision of low-energy electrons with biological molecules is now known to be the main cause of radiation damage in living tissue. A detailed theoretical understanding of the processes involved in such collisions is highly desirable, both to help minimize the effects of harmful radiation and, indeed, to help harness it in helpful ways such as in cancer treatments.Theoretical methods, such as the R-matrix method which will be used in the current study, have proved highly successful for modelling low-energy electron collisions with small molecules. This project will use a formalism based on the idea of multiple scattering by different parts of the molecule to build a general procedure for treating electron collisions with large, biologically important, molecules. This procedure will take advantage both of the inherent structure of the R-matrix method and the fact that many biomolecules can thought of as being built up in terms of relatively small fragments such as sugars and bases. Particular attention will be paid to the temporary capture of the electron by the molecule to form what is called a resonance. Processes starting with resonances are held to be responsible for strand breaks in DNA which is the major manifestation of radiation damage. However, the character of these resonances remains at best only partially determined by currently available theoretical methods for large systems, which are unable to treat (Feshbach) resonances. These resonances occur alongside excitation of the target molecule in an electronically excited state. Detailed electronic structure calculations will also be undertaken to help characterise these excited states.
Publications
A E Lynas-Gray
(2018)
Current State of Astrophysical Opacities: A White Paper
in Astronomical Society of the Pacific Conference Series
A Fazliev
(2010)
Computed knowledge base for description of information resources of water spectroscopy
in CEUR Workshop Proceedings
Al-Refaie A
(2015)
ExoMol line lists - VIII. A variationally computed line list for hot formaldehyde
in Monthly Notices of the Royal Astronomical Society
Bryjko L
(2010)
R -matrix calculation of low-energy electron collisions with phosphoric acid
in Journal of Physics B: Atomic, Molecular and Optical Physics
D A Garcia-Hernandez
(2018)
A New Near-IR C-2 Linelist for an Improved Chemical Analysis of Hydrogen-deficient, Carbon-rich Giants
in Astronomical Society of the Pacific Conference Series
Dora A
(2009)
R -matrix calculation of low-energy electron collisions with uracil
in The Journal of Chemical Physics
Dora A
(2012)
Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method.
in The Journal of chemical physics
Dora A
(2012)
R-matrix study of elastic and inelastic electron collisions with cytosine and thymine
in Journal of Physics B: Atomic, Molecular and Optical Physics
Fujimoto M
(2014)
Low-energy electron collisions with the alanine molecule
in The European Physical Journal D
Jonathan Tennyson
(2018)
The ExoMol Project: Molecular Opacity Calculations at University College London
in Astronomical Society of the Pacific Conference Series
Description | Mechanism for strand breaks in DNA have been explored |
Exploitation Route | The results of our findings provide input to model for people looking at radiation damage in bio systems (including cancer treatment protocols) |
Sectors | Healthcare |
Title | Databases of molecular line lists |
Description | Our molecular line lists have been collected as data. These are distributed directly from our own website and via other data centres (Strasbourg, BADC) and via other databases: HITRAN, GEISA, KIDA, BASECOL, HITEMP etc |
Type Of Material | Database/Collection of data |
Provided To Others? | Yes |
Impact | HITRAN has 200,000 users. Our data is now central to this. Other data is having an important influence in other key areas eg Exoplanet research. |