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ChargeTransport inMicrohydratedDNA
Figure6.4: Reorganization energy for hole transfer from one nucleobase to another
across 0–3 intervening ones in theAAoligo in the various environments.
(Shaded area – std. dev.)
next neighbor transfer may be an undersampling artifact. It is truly astonishing
to see that the RE is little affected by the removal of certain (large) amounts of
water around theDNA. Still, the removal of the innermost hydration shellwould
presumably have a large impact on the RE.However, this is a setup forwhich it
seems tobenearly impossible to achieve sufficient sampling inanMDsimulation.
Therefore, driedDNA (as long as not toomuchwater is removed so that a stable
helical structure is retained) seems tohaveverysimilar charge transportproperties
as fully solvatedDNA.TheECand the IP are nearly identical, and theRE is very
similar.
Therefore,averysimilarconductivity(chargemobility)ofDNAforeither transport
mechanism, tunnelingorhopping, is expected.
6.4 DirectDynamicsofChargeTransfer
To prove this point, charge transfer simulations using a time-dependent scheme,
were performed, thereby extending Landauer’s coherent transport picture. See
chapter2.6.2 fordetails on theusedcharge transfermethods.
Here,hole transfer in thecentralpentanucleotideof theAGoligowasstudied. Ten
simulations of 1 nswere performed for the fully hydrated and theDry1 systems
86
Charge Transport in DNA
Insights from Simulations
- Titel
- Charge Transport in DNA
- Untertitel
- Insights from Simulations
- Autor
- Mario Wolter
- Verlag
- KIT Scientific Publishing
- Datum
- 2013
- Sprache
- englisch
- Lizenz
- CC BY-SA 3.0
- ISBN
- 978-3-7315-0082-7
- Abmessungen
- 17.0 x 24.0 cm
- Seiten
- 156
- Schlagwörter
- Charge Transport, Charge Transfer, DNA, Molecular Dynamics, Quantum Mechanics
- Kategorien
- Naturwissenschaften Chemie
Inhaltsverzeichnis
- 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