dorsal/arxiv
View SchemaTheoretical prediction of spectral and optical properties of bacteriochlorophylls in thermally disordered LH2 antenna complexes
| Authors | Lorant Janosi, Ioan Kosztin, Ana Damjanovic |
|---|---|
| Categories | |
| ArXiv ID | physics/0602060 |
| URL | https://arxiv.org/abs/physics/0602060 |
| DOI | 10.1063/1.2210481 |
Abstract
A general approach for calculating spectral and optical properties of pigment-protein complexes of known atomic structure is presented. The method, that combines molecular dynamics simulations, quantum chemistry calculations and statistical mechanical modeling, is demonstrated by calculating the absorption and circular dichroism spectra of the B800-B850 BChls of the LH2 antenna complex from Rs. molischianum at room temperature. The calculated spectra are found to be in good agreement with the available experimental results. The calculations reveal that the broadening of the B800 band is mainly caused by the interactions with the polar protein environment, while the broadening of the B850 band is due to the excitonic interactions. Since it contains no fitting parameters, in principle, the proposed method can be used to predict optical spectra of arbitrary pigment-protein complexes of known structure.
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"date_created": "2026-03-02T18:01:06.550000Z",
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"abstract": "A general approach for calculating spectral and optical properties of\npigment-protein complexes of known atomic structure is presented. The method,\nthat combines molecular dynamics simulations, quantum chemistry calculations\nand statistical mechanical modeling, is demonstrated by calculating the\nabsorption and circular dichroism spectra of the B800-B850 BChls of the LH2\nantenna complex from Rs. molischianum at room temperature. The calculated\nspectra are found to be in good agreement with the available experimental\nresults. The calculations reveal that the broadening of the B800 band is mainly\ncaused by the interactions with the polar protein environment, while the\nbroadening of the B850 band is due to the excitonic interactions. Since it\ncontains no fitting parameters, in principle, the proposed method can be used\nto predict optical spectra of arbitrary pigment-protein complexes of known\nstructure.",
"arxiv_id": "physics/0602060",
"authors": [
"Lorant Janosi",
"Ioan Kosztin",
"Ana Damjanovic"
],
"categories": [
"physics.bio-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.2210481",
"title": "Theoretical prediction of spectral and optical properties of bacteriochlorophylls in thermally disordered LH2 antenna complexes",
"url": "https://arxiv.org/abs/physics/0602060"
},
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