Modeling Charge Transport and Dynamics in Biomolecular Systems
DOI:
https://doi.org/10.13052/same2245-4551.111Keywords:
Electronic structure, biomolecules, molecular dynamics, quantum transport.Abstract
Charge transport at the molecular scale builds the cornerstone of molecular
electronics (ME), a novel paradigm aiming at the realization of nanoscale
electronics via tailored molecular functionalities. Biomolecular electronics,
lying at the borderline between physics, chemistry and biology, can be con-
sidered as a sub-field of ME. In particular, the potential applications of DNA
oligomers either as template or as active device element in ME have strongly
drawn the attention of both experimentalist and theoreticians in the past years.
While exploiting the self-assembling and self-recognition properties of DNA
based molecular systems is meanwhile a well-established field, the poten-
tial of such biomolecules as active devices is much less clear mainly due to
the poorly understood charge conduction mechanisms. One key component
in any theoretical description of charge migration in biomolecular systems,
and hence in DNA oligomers, is the inclusion of conformational fluctuations
and their coupling to the transport process. The treatment of such a problem
affords to consider dynamical effects in a non-perturbative way in contrast
to, e.g., conventional bulk materials. Here we present an overview of recent
work aiming at combining molecular dynamic simulations and electronic
structure calculations with charge transport in coarse-grained effective model Hamiltonians. This hybrid methodology provides a common theoretical start-
ing point to treat charge transfer/transport in strongly structurally fluctuating
molecular-scale physical systems.
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