Page - 129 - in Charge Transport in DNA - Insights from Simulations

BIBLIOGRAPHY geometric fluctuations on the coherent transport of metallic junctions and molecularwires. Phys.Rev.B,2009. 80,4,045424. [44] P. B.Woiczikowski, T.Kubarˇ, R.Gutiérrez, R.A.Caetano,G.Cuniberti, and M.Elstner. Combineddensity functional theory andLandauer approach for hole transfer inDNAalongclassicalmoleculardynamics trajectories. J.Chem. Phys.,2009. 130,21,215104. [45] R. Gutiérrez, R. A. Caetano, P. B. Woiczikowski, T. Kubarˇ, M. Elstner, and G. Cuniberti. Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches. Phys. Rev. Lett.,2009. 102,20,208102. [46] P. Makk, D. Visontai, L. Oroszlany, D. Z. Manrique, S. Csonka, J. Cserti, C. Lambert, and A. Halbritter. Advanced Simulation of Conductance His- togramsValidated throughChannel-SensitiveExperimentsonIndiumNano- junctions. Phys.Rev. Lett.,2011. 107,27,276801. [47] R. E. Franklin andR. G. Gosling. The Structure of SodiumThymonucleate Fibres I. The InfluenceofWaterContent. ActaCryst.,1953. 6,8-9,673–677. [48] A. K.Mazur. DNAdynamics in awater dropwithout counterions. J. Am. Chem.Soc.,2002. 124,49,14707–14715. [49] A.K.Mazur. Titration in silico of reversible B 2˘194Atransitions inDNA. J. Am.Chem.Soc.,2003. 125,26,7849–7859. [50] C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman. A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving AtomicCharges: TheRESPModel. J. Phys.Chem.,1993. 97,10269–10280. [51] P.P.Ewald. DieBerechnungoptischerundelektrostatischerGitterpotentiale. AnnalenderPhysik,1921. 369,3,253–287. [52] U. Essmann, L. Perera,M. L. Berkowitz, T. Darden, H. Lee, and L. G. Ped- ersen. Particle mesh Ewald - an n.log(n) method for Ewald sums in large systems. J.Chem.Phys.,1993. 98,12,10089–10092. [53] T. Darden, D. York, and L. G. Pedersen. A smooth particle mesh Ewald method. J.Chem.Phys.,1995. 103,19,8577. 129