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Probing the Rhodopsin Cavity with Reduced Retinal Models at the CASPT2//CASSCF/AMBER Level of Theory
Abstract
We show that the ab initio CASPT2//CASSCF strategy previously used to investigate the ground and excited states of the chromophore of the vision receptor rhodopsin (Rh) in vacuo can be successfully implemented in a QM/MM scheme allowing for CASPT2//CASSCF/AMBER geometry optimization and excited state property evaluation in proteins. Two receptor models (Rh-1 and Rh-2) incorporating different reduced chromophores are investigated. It is shown that Rh-2 features a chromophore equilibrium structure with the correct helicity and a lambdamax that is only 52 nm blue-shifted from the observed value. This result should open the way to a qualitatively correct ab initio QM/MM modeling of the early excited state transient species involved in the vision process.
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Citations
Cited by
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
QM/MM Methods for Biological Systems
Senn, H. M., & Thiel, W. (2006) · Topics in Current Chemistry · doi:10.1007/128_2006_084 · Cited by 428
Martin, M. E., Negri, F., & Olivucci, M. (2004) · Journal of the American Chemical Society · doi:10.1021/ja037278m · Cited by 318
Self-citationMolecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment
Fujimoto, K. J., Minowa, F., Nishina, M., Nakamura, S., Ohashi, S., Katayama, K., Kandori, H., & Yanai, T. (2023) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.2c03619 · Cited by 5
Metadata
- Authors
- Ferré, N., & Olivucci, M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-05-16
- Volume
- 125
- Issue
- 23
- Pages
- 6868-6869
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W1988081858
- Cited by
- 164
- References
- 0
- FWCI
- 4.55
- Type
- journal article
- Language
- en
- Open access
- closed
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