Modeling charge transport in DNA using multi-scale methods

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA

(2013) Tomáš Kubař et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Juxtaposing density matrix and classical path-based wave packet dynamics

(2012) Mortaza Aghtar et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Charge Transport in Oxidatively Damaged DNA Sequences under the Influence of Structural Fluctuations

(2012) M. H. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Response of the electric conductivity of double-stranded DNA on moderate mechanical stretching stresses

(2012) Mario Wolter et al.   PHYSICAL REVIEW B

Time-Dependent View of Sequential Transport through Molecules with Rapidly Fluctuating Bridges

(2012) Bogdan Popescu et al.   PHYSICAL REVIEW LETTERS

Electron transfer in DNA

(2012) Khatcharin Siriwong et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the Structure and Stretching of Microhydrated DNA

(2011) Mario Wolter et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrical Conductance in Biological Molecules

(2010) M. Waleed Shinwari et al.   ADVANCED FUNCTIONAL MATERIALS

Structural stability versus conformational sampling in biomolecular systems: Why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?

(2010) P. Benjamin Woiczikowski et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA

(2010) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach

(2010) R Gutiérrez et al.   NEW JOURNAL OF PHYSICS

Charge migration through DNA molecules in the presence of mismatches

(2010) M. H. Lee et al.   PHYSICAL REVIEW B

Scanning Tunneling Spectroscopy of Single DNA Molecules

(2009) Dmitry A. Ryndyk et al.   ACS Nano

Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

(2009) P. Benjamin Woiczikowski et al.   JOURNAL OF CHEMICAL PHYSICS

Transition from dynamic to static disorder in one-dimensional organic semiconductors

(2009) Alessandro Troisi et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent Fluctuations Drive the Hole Transfer in DNA: A Mixed Quantum−Classical Study

(2009) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of GC Base Pairs on Charge Transfer through DNA Hairpins: The Importance of Electrostatic Interactions

(2009) Ferdinand C. Grozema et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Propagation scheme for nonequilibrium dynamics of electron transport in nanoscale devices

(2009) Alexander Croy et al.   PHYSICAL REVIEW B

Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches

(2009) R. Gutiérrez et al.   PHYSICAL REVIEW LETTERS

Charge Transport in Semiconductors with Multiscale Conformational Dynamics

(2009) Alessandro Troisi et al.   PHYSICAL REVIEW LETTERS

Molecular Force Balance Measurements Reveal that Double-Stranded DNA Unbinds Under Force in Rate-Dependent Pathways

(2008) Christian H. Albrecht et al.   BIOPHYSICAL JOURNAL

Mechanism of charge transport in self-organizing organic materials

(2008) Ferdinand C. Grozema et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Exact dynamics of dissipative electronic systems and quantum transport: Hierarchical equations of motion approach

(2008) Jinshuang Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins

(2008) Marius Wanko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

What Governs the Charge Transfer in DNA? The Role of DNA Conformation and Environment

(2008) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA

(2008) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Structural Dynamics on Charge Transfer in DNA Hairpins

(2008) Ferdinand C. Grozema et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Temperature-Dependent Statistical Behavior of Single Molecular Conductance in Aqueous Solution

(2008) Hui Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models

(2008) Jochen Blumberger et al.   MOLECULAR PHYSICS

Electrical characterization of DNA in mechanically controlled break-junctions

(2008) N Kang et al.   NEW JOURNAL OF PHYSICS