Quantum Charge Transport and Conformational Dynamics of Macromolecules

Details Quantum Charge Transport and Conformational Dynamics of Macromolecules Quantum Charge Transport and Conformational Dynamics of Macromolecules

2012-02-14

arxiv.org/abs/1202.3030v1

Physics

Condensed Matter

Soft Condensed Matter

11 pages, 2 figures

Scientific paper

We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion which simultaneously describe the molecular and quantum transport dynamics, and obey the fluctuation/dissipation relationship. We also introduce an algorithm which yields the most probable molecular and quantum transport pathways in rare, thermally-activated reactions. In the second part of the paper, we apply this formalism to simulate the propagation of a charge during the collapse of a polymer from an initial stretched conformation to a final globular state. We find that the charge dynamics is quenched when the chain reaches a molten globule state. Using random matrix theory we show that this transition is due to an increase of quantum localization driven by dynamical disorder.

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