Page - 107 - in Charge Transport in DNA - Insights from Simulations
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In the next part, the charge transport and charge transfer inmicrohydratedDNA
strandswas investigated. Itwasshownthat theefļ¬ciencyof charge transfer/trans-
port inmicrohydratedDNA is similar to that inDNA in bulk solution, provided
the regulardouble-strandedstructure ispreserved. Themagnitudeaswell asļ¬uc-
tuations of the electric ļ¬eld induced by the aqueous environment are due to the
closest hydration shells. The importantCTquantities showedrathermoderatedif-
ferences between the fully hydrated and themicrohydrated systems. Therefore, it
seems conceivable that the transport of electric charge in amicrosolvated complex
molecular systemwill exhibit similar characteristics as that in the same system in
bulk solution, as longas the structureof the closest solvation shell is retained.
In the ļ¬nal part of thiswork, a newlydevelopedparametrizedmodel to simulate
theCT inDNAwas introduced. The relevantparameters for theCTwereļ¬tted to
results fromQM/MMsimulations. Testingwas performedon awell-investigated
DNAoligomer.
Crucial behaviors and statistics are reproduced quantitatively by the CT model.
Therefore, charge transportandcharge transfercalculationscanbeperformedwith
themodel. The computational efļ¬ciency of themodel is about 3orders ofmagni-
tude higher than that of the QM/MM approach. In conclusion, this CT model
makes investigation of very longDNAsequences (up to thousands of base-pairs)
over extensiveperiodsof timepossible.
107
Conclusion
Table of contents
- Zusammenfassung 1
- Summary 3
- 1 Introduction 5
- 2 TheoreticalBackground 11
- 3 SimulationSetup 39
- 4 DNAUnderExperimentalConditions 49
- 5 ChargeTransport inStretchedDNA 69
- 6 ChargeTransport inMicrohydratedDNA 79
- 7 AParametrizedModel toSimulateCT inDNA 89
- 8 Conclusion 105
- Appendix 111
- A DNAUnderExperimentalConditions 111
- B CTinMicrohydratedDNA 117
- List ofPublications 137