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
Jones M
(2010)
On the use of pseudostates to calculate molecular polarizabilities
in Journal of Physics B: Atomic, Molecular and Optical Physics
Kelly Ross E. A.
(2010)
Using a vibrational averaging technique to understand the role of water dimers in atmospheric absorption
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Kelly Ross E. A.
(2010)
Theoretical determined water dimer spectra in the near IR and visible regions in the atmosphere
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
L Rutkowski
(2017)
Detection of OH and H2O in an atmospheric flame by near-infrared optical frequency comb spectroscopy
in Optics InfoBase Conference Papers
Little D
(2014)
Dissociative recombination of N 2 + : An ab initio study
in Physical Review A
M Doronin
(2012)
"Virtual Atomic and Molecular Data Centre" and Astrophysics: Level 2 Release
in ASTRONOMICAL DATA ANALYSIS SOFTWARE AND SYSTEMS XXI
M Radmilovic-Radjenovic
(2008)
CROSS SECTIONS FOR SCATTERING OF ELECTRONS ON BF3
in 24TH SUMMER SCHOOL AND INTERNATIONAL SYMPOSIUM ON THE PHYSICS OF IONIZED GASES, CONTRIBUTED PAPERS
M Tessenyi
(2017)
TWINKLE - A LOW EARTH ORBIT VISIBLE AND INFRARED EXOPLANET SPECTROSCOPY OBSERVATORY
in Revista Mexicana de Astronomia y Astrofisica: Serie de Conferencias
M Tessenyi
(2015)
Twinkle -A British space mission to explore faraway worlds
in Proceedings of the International Astronautical Congress, IAC
M Tessenyi
(2016)
Twinkle - A mission to unravel the story of planets in our Galaxy
in Proceedings of the International Astronautical Congress, IAC
Miller S
(2013)
Cooling by H3(+) emission.
in The journal of physical chemistry. A
P W Lucas
(2011)
A Very Cool, Very Nearby Brown Dwarf Hiding in the Galactic Plane
in 16TH CAMBRIDGE WORKSHOP ON COOL STARS, STELLAR SYSTEMS AND THE SUN
P W Lucas
(2012)
A Very Cool, Very Nearby Brown Dwarf Hiding in the Galactic Plane
in 16TH CAMBRIDGE WORKSHOP ON COOL STARS, STELLAR SYSTEMS AND THE SUN
Polyansky O
(2013)
Calculation of Rotation-Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface
in The Journal of Physical Chemistry A
Shuo Huang
(2016)
OPTIMIZING REMOTE PLASMA SOURCES FOR SELECTIVE ETCHING
in 2016 43RD IEEE INTERNATIONAL CONFERENCE ON PLASMA SCIENCE (ICOPS)
Sousa-Silva C
(2015)
ExoMol line lists - VII. The rotation-vibration spectrum of phosphine up to 1500 K
in Monthly Notices of the Royal Astronomical Society
Tennyson J
(2016)
The ab initio calculation of spectra of open shell diatomic molecules
in Journal of Physics B: Atomic, Molecular and Optical Physics
Tennyson J
(2010)
Electron-molecule collision calculations using the R-matrix method
in Physics Reports
Tennyson Jonathan
(2018)
The ExoMol atlas of cool star and exoplanet molecular opacities
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Tennyson Jonathan
(2021)
ExoMol at 10
in ASTRONOMY & GEOPHYSICS
Tennyson Jonathan
(2015)
Molecular line lists of carbon-containing molecules for exoplanets and other hot bodies
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Yurchenko S
(2014)
ExoMol line lists - IV. The rotation-vibration spectrum of methane up to 1500 K
in Monthly Notices of the Royal Astronomical Society
Zhang R
(2009)
Electron and positron collisions with polar molecules: studies with the benchmark water molecule
in Physica Scripta
| 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. |