Monte Carlo track-structure calculations for aqueous solutions containing biomolecules
- Oak Ridge National Lab., TN (United States)
- Texas A and M Univ., College Station, TX (United States). Dept. of Nuclear Engineering
Detailed Monte Carlo calculations provide a powerful tool for understanding mechanisms of radiation damage to biological molecules irradiated in aqueous solution. This paper describes the computer codes, OREC and RADLYS, which have been developed for this purpose over a number of years. Some results are given for calculations of the irradiation of pure water. comparisons are presented between computations for liquid water and water vapor. Detailed calculations of the chemical yields of several products from X-irradiated, oxygen-free glycylglycine solutions have been performed as a function of solute concentration. Excellent agreement is obtained between calculated and measured yields. The Monte Carlo analysis provides a complete mechanistic picture of pathways to observed radiolytic products. This approach, successful with glycylglycine, will be extended to study the irradiation of oligonucleotides in aqueous solution.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 10192405
- Report Number(s):
- CONF-9304185-3; ON: DE94000916; TRN: 94:000031
- Resource Relation:
- Conference: DOE workshop on computational approaches in molecular radiation biology: Monte Carlo methods,Irvine, CA (United States),26-29 Apr 1993; Other Information: PBD: [1993]
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
BIOLOGICAL MATERIALS
CHEMICAL RADIATION EFFECTS
MONTE CARLO METHOD
THEORETICAL DATA
GLYCYLGLYCINE
O CODES
R CODES
AQUEOUS SOLUTIONS
CHEMICAL REACTION YIELD
RADIATION CHEMISTRY
PARTICLE TRACKS
WATER
X RADIATION
560120
RADIATION EFFECTS ON BIOCHEMICALS, CELLS, AND TISSUE CULTURE