Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 10, Issue 35, Pages 5436-5444Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b719619a
Keywords
-
Funding
- EPSRC [EP/D053102/1]
- Engineering and Physical Sciences Research Council [EP/D053102/1] Funding Source: researchfish
Ask authors/readers for more resources
We describe an ultra-fast, multi-scale method for calculating charge transfer rates through the alpha-stack of DNA using a simple charge hopping model in conjunction with the Marcus equation. The calculation of the parameters required as input to the Marcus equation, such as the electronic coupling and the driving force, are calculated with a combination of quantum mechanical methods and conformations sampled from classical molecular dynamics (MD) simulations. The resulting set of time dependent rate equations are then solved stochastically using Monte Carlo (MC) methods. We have applied this model to investigate the importance of thermal fluctuations in DNA conformation over picosecond and nanosecond timescales, and have identified the timescales of most relevance to hole transfer through DNA.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available