Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation

C. Curutchet; V.I. Novoderezhkin; J. Kongsted; A. Munoz-Losa; R. van Grondelle; G.D. Scholes; B. Menucci

doi:10.1021/jp305033d

Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation

C. Curutchet, V.I. Novoderezhkin, J. Kongsted, A. Munoz-Losa, R. van Grondelle, G.D. Scholes, B. Menucci

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Structure-based calculations are combined with quantitative modeling of spectra and energy transfer dynamics to detemine the energy transfer scheme of the PE545 principal light-harvesting antenna of the cryptomonad Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular mechanics (QM/MM) method that allows us to account for pigment-protein interactions at atomic detail in site energies, transition dipole moments, and electronic couplings. In addition, conformational flexibility of the pigment-protein complex is accounted for through molecular dynamics (MD) simulations. We find that conformational disorder largely smoothes the large energetic differences predicted from the crystal structure between the pseudosymmetric pairs PEB

Original language	English
Journal	Journal of Physical Chemistry B
DOIs	https://doi.org/10.1021/jp305033d
Publication status	Published - 2012

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title = "Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation",

abstract = "Structure-based calculations are combined with quantitative modeling of spectra and energy transfer dynamics to detemine the energy transfer scheme of the PE545 principal light-harvesting antenna of the cryptomonad Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular mechanics (QM/MM) method that allows us to account for pigment-protein interactions at atomic detail in site energies, transition dipole moments, and electronic couplings. In addition, conformational flexibility of the pigment-protein complex is accounted for through molecular dynamics (MD) simulations. We find that conformational disorder largely smoothes the large energetic differences predicted from the crystal structure between the pseudosymmetric pairs PEB",

author = "C. Curutchet and V.I. Novoderezhkin and J. Kongsted and A. Munoz-Losa and {van Grondelle}, R. and G.D. Scholes and B. Menucci",

year = "2012",

doi = "10.1021/jp305033d",

language = "English",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

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T1 - Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation

AU - Curutchet, C.

AU - Novoderezhkin, V.I.

AU - Kongsted, J.

AU - Munoz-Losa, A.

AU - van Grondelle, R.

AU - Scholes, G.D.

AU - Menucci, B.

PY - 2012

Y1 - 2012

N2 - Structure-based calculations are combined with quantitative modeling of spectra and energy transfer dynamics to detemine the energy transfer scheme of the PE545 principal light-harvesting antenna of the cryptomonad Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular mechanics (QM/MM) method that allows us to account for pigment-protein interactions at atomic detail in site energies, transition dipole moments, and electronic couplings. In addition, conformational flexibility of the pigment-protein complex is accounted for through molecular dynamics (MD) simulations. We find that conformational disorder largely smoothes the large energetic differences predicted from the crystal structure between the pseudosymmetric pairs PEB

AB - Structure-based calculations are combined with quantitative modeling of spectra and energy transfer dynamics to detemine the energy transfer scheme of the PE545 principal light-harvesting antenna of the cryptomonad Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular mechanics (QM/MM) method that allows us to account for pigment-protein interactions at atomic detail in site energies, transition dipole moments, and electronic couplings. In addition, conformational flexibility of the pigment-protein complex is accounted for through molecular dynamics (MD) simulations. We find that conformational disorder largely smoothes the large energetic differences predicted from the crystal structure between the pseudosymmetric pairs PEB

U2 - 10.1021/jp305033d

DO - 10.1021/jp305033d

M3 - Article

SN - 1520-6106

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

ER -

Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation

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