L. Boninsegna, P. Faccioli
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.
View original:
http://arxiv.org/abs/1202.3030
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