Excited state QM(CASPT2//CASSCF)/MM(GAFF) calculations, by our recently developed code COBRAMM (Computations at Bologna Relating Ab‐initio and Molecular Mechanic Methods), were carried out in rhodopsin to investigate on the steric and electrostatic effects in retinal photoisomerization catalysis due to the β‐ionone ring and glutammate 181 (GLU 181), respectively. The excited state photoisomerization channel has been mapped and a new christallographyc structure (2.2 Å resolution) has been used for this purpose. Two different set‐ups have been used to evaluate the electrostatic effects of GLU 181 (which is very close to the central double bond of the chromophore): the first with a neutral GLU 181 (as commonly accepted), the second with a negatively charged (i.e. deprotonated) GLU 181 (as very recent experimental findings seem to suggest). On the other hand, β‐ionone ring steric effects were evaluated by calculating the photoisomerization path of a modified chromophore, where the ring double bond has been saturated. Spectroscopic properties were calculated and compared with the available experimental data.
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26 December 2007
COMPUTATION IN MODERN SCIENCE AND ENGINEERING: Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 2, PARTS A and B
25–30 September 2007
Corfu (Greece)
Research Article|
December 26 2007
Retinal Photoisomerization in Rhodopsin: Electrostatic and Steric Catalysis
Gaia Tomasello;
Gaia Tomasello
Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
Dipartimento di Chimica “A. Mangini”, Universita' di Bologna, Via San Giacomo, 11, 40126 Bologna, Italy
Instituto de Ciencia Molecular, Universitat de València Apartado de Correos 22085, ES‐46071 Valencia, Spain
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Piero Altoè;
Piero Altoè
Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
Dipartimento di Chimica “A. Mangini”, Universita' di Bologna, Via San Giacomo, 11, 40126 Bologna, Italy
Instituto de Ciencia Molecular, Universitat de València Apartado de Correos 22085, ES‐46071 Valencia, Spain
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Marco Stenta;
Marco Stenta
Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
Dipartimento di Chimica “A. Mangini”, Universita' di Bologna, Via San Giacomo, 11, 40126 Bologna, Italy
Instituto de Ciencia Molecular, Universitat de València Apartado de Correos 22085, ES‐46071 Valencia, Spain
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Gloria Olaso‐González;
Gloria Olaso‐González
Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
Dipartimento di Chimica “A. Mangini”, Universita' di Bologna, Via San Giacomo, 11, 40126 Bologna, Italy
Instituto de Ciencia Molecular, Universitat de València Apartado de Correos 22085, ES‐46071 Valencia, Spain
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Marco Garavelli;
Marco Garavelli
Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
Dipartimento di Chimica “A. Mangini”, Universita' di Bologna, Via San Giacomo, 11, 40126 Bologna, Italy
Instituto de Ciencia Molecular, Universitat de València Apartado de Correos 22085, ES‐46071 Valencia, Spain
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Giorgio Orlandi
Giorgio Orlandi
Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
Dipartimento di Chimica “A. Mangini”, Universita' di Bologna, Via San Giacomo, 11, 40126 Bologna, Italy
Instituto de Ciencia Molecular, Universitat de València Apartado de Correos 22085, ES‐46071 Valencia, Spain
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Gaia Tomasello
,,
Piero Altoè
,,
Marco Stenta
,,
Gloria Olaso‐González
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Marco Garavelli
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Giorgio Orlandi
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Dipartimento di Chimica ‘G. Ciamician’, Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
AIP Conf. Proc. 963, 727–730 (2007)
Citation
Gaia Tomasello, Piero Altoè, Marco Stenta, Gloria Olaso‐González, Marco Garavelli, Giorgio Orlandi; Retinal Photoisomerization in Rhodopsin: Electrostatic and Steric Catalysis. AIP Conf. Proc. 26 December 2007; 963 (2): 727–730. https://doi.org/10.1063/1.2836192
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