Page - 18 - in Charge Transport in DNA - Insights from Simulations
Image of the Page - 18 -
Text of the Page - 18 -
TheoreticalBackground
of freedomand solve the equations ofmotion directlywith the barostat incorpo-
rated. In this sense, theParrinello–Rahmanbarostat [60,61] is theequivalent to the
Nosé–Hoover thermostat.
2.3 QuantumChemistry
MMmethods, like shown in the latter chapter, are only able todescribe the struc-
ture and dynamic properties of molecules without accounting for their explicit
electronic structure. In contrast, quantum chemistry (QC)methods are designed
todescribe the electronic structures ofmolecular systems. Here, a short introduc-
tion into the basic concepts of theQCmethods, which are applied in the studies
of CT in the later parts of thiswork,will be given. The starting pointwill be the
density functional theory (DFT).Having summarized theDFT, the approximative
density-functional tight-binding (DFTB) (chapter 2.3.2)method is introduced. The
latterwill beused in theCTcalculations.
2.3.1 DensityFunctionalTheory
DFT is a quantumchemicalmethod todescribe electronic structures of atomsand
molecules. In contrast to thewave functionbasedmethods likeHartree–Fock (HF)
and post-HF (e.g. perturbation theory or configuration interaction), DFT is based
on thecalculationof theelectrondensity. This approachhas twomainadvantages:
• The system is no longer described by 3Ncoordinates of thewave function,
butonlyby3 coordinatesoverall.
• Theelectrondensity isaphysicalobservablewhereas thewave-function (WF)
isnot.
Theprobabilityoffindinganelectronatapositionrcanbecomputedbyintegrating
over all other electrons in the system.
ρ(r1)=N ∫
Ψ∗(r1...rN)Ψ(r1...rN)dr2...drN (2.14)
18
Charge Transport in DNA
Insights from Simulations
- Title
- Charge Transport in DNA
- Subtitle
- Insights from Simulations
- Author
- Mario Wolter
- Publisher
- KIT Scientific Publishing
- Date
- 2013
- Language
- English
- License
- CC BY-SA 3.0
- ISBN
- 978-3-7315-0082-7
- Size
- 17.0 x 24.0 cm
- Pages
- 156
- Keywords
- Charge Transport, Charge Transfer, DNA, Molecular Dynamics, Quantum Mechanics
- Categories
- Naturwissenschaften Chemie
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