The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Ab Initio Molecular Orbital Calculations of Electronic Couplings in the LH2 Bacterial Light-Harvesting Complex of Rps. Acidophila
Abstract
The results of ab initio molecular orbital calculations of excited states and electronic couplings (for energy transfer) between the B800 and B850 bacteriochlorophyll a (Bchl) chromophores in the peripheral light-harvesting complex (LH2) of the purple photosynthetic bacterium Rhodopseudomonas acidophila are reported. Electronic couplings are estimated from “supermolecule” calculations of Bchl dimers using the CI-singles methodology and 3-21G* or 6-31G* basis sets. A scheme for dissecting the coupling into contributions from the Coulombic coupling and the short-range coupling (i.e., dependent on interchromophore orbital overlap) is reported. B850 couplings are calculated to be [total (Coulombic + short)]: intrapolypeptide dimer 320 (265 + 55) cm -1 and interpolypeptide dimer 255 (195 + 60) cm -1 at the CIS/6-31G* level. These results differ significantly from those estimated using the point dipole approximation. The effect of including Mg ligands (His residues) and H-bonding residues (Trp and Tyr) is also investigated. The consequences for superradiance and energy transfer dynamics and mechanism are discussed.
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Cites
Warshel, A., & Huler, E. (1974) · Chemical Physics · doi:10.1016/0301-0104(74)85030-5 · Cited by 88
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Self-citationBeyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems
Beljonne, D., Curutchet, C., Scholes, G. D., & Silbey, R. J. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp900708f · Cited by 451
Self-citationUltrafast excitation energy transfer dynamics in photosynthetic pigment–protein complexes
Renger, T., May, V., & Kühn, O. (2001) · Physics Reports · doi:10.1016/s0370-1573(00)00078-8 · Cited by 413
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Agarwal, R., Krueger, B. P., Scholes, G. D., Yang, M., Yom, J., Mets, L., & Fleming, G. R. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp9915578 · Cited by 114
Self-citationNovoderezhkin, V., Monshouwer, R., & van Grondelle, R. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp001881z · Cited by 34
Metadata
- Authors
- Scholes, G. D., Gould, I. R., Cogdell, R. J., & Fleming, G. R.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-03-12
- Volume
- 103
- Issue
- 13
- Pages
- 2543-2553
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2022071238
- Cited by
- 194
- References
- 1
- FWCI
- 9.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- Scholes, G. D., Gould, I. R., Cogdell, R. J., & Fleming, G. R. (1999). Ab Initio Molecular Orbital Calculations of Electronic Couplings in the LH2 Bacterial Light-Harvesting Complex of Rps. Acidophila. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp9839753
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