Skip to main content
Journal cover image

Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.

Publication ,  Journal Article
Liu, C; Beratan, DN; Zhang, P
Published in: The journal of physical chemistry. B
April 2016

System-environment interactions are essential in determining charge-transfer (CT) rates and mechanisms. We developed a computationally accessible method, suitable to simulate CT in flexible molecules (i.e., DNA) with hundreds of sites, where the system-environment interactions are explicitly treated with numerical noise modeling of time-dependent site energies and couplings. The properties of the noise are tunable, providing us a flexible tool to investigate the detailed effects of correlated thermal fluctuations on CT mechanisms. The noise is parametrizable by molecular simulation and quantum calculation results of specific molecular systems, giving us better molecular resolution in simulating the system-environment interactions than sampling fluctuations from generic spectral density functions. The spatially correlated thermal fluctuations among different sites are naturally built-in in our method but are not readily incorporated using approximate spectral densities. Our method has quantitative accuracy in systems with small redox potential differences (

Duke Scholars

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

April 2016

Volume

120

Issue

15

Start / End Page

3624 / 3633

Related Subject Headings

  • Quantum Theory
  • Noise
  • Molecular Dynamics Simulation
  • Energy Transfer
  • DNA
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Liu, C., Beratan, D. N., & Zhang, P. (2016). Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise. The Journal of Physical Chemistry. B, 120(15), 3624–3633. https://doi.org/10.1021/acs.jpcb.6b01018
Liu, Chaoren, David N. Beratan, and Peng Zhang. “Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.The Journal of Physical Chemistry. B 120, no. 15 (April 2016): 3624–33. https://doi.org/10.1021/acs.jpcb.6b01018.
Liu C, Beratan DN, Zhang P. Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise. The journal of physical chemistry B. 2016 Apr;120(15):3624–33.
Liu, Chaoren, et al. “Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.The Journal of Physical Chemistry. B, vol. 120, no. 15, Apr. 2016, pp. 3624–33. Epmc, doi:10.1021/acs.jpcb.6b01018.
Liu C, Beratan DN, Zhang P. Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise. The journal of physical chemistry B. 2016 Apr;120(15):3624–3633.
Journal cover image

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

April 2016

Volume

120

Issue

15

Start / End Page

3624 / 3633

Related Subject Headings

  • Quantum Theory
  • Noise
  • Molecular Dynamics Simulation
  • Energy Transfer
  • DNA
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences