Theoretical studies on the color-tuning mechanism in retinal proteins

K Fujimoto, S Hayashi, J Hasegawa… - Journal of chemical …, 2007 - ACS Publications
The excited states of the three retinal proteins, bovine rhodopsin (Rh), bacteriorhodopsin
(bR), and sensory rhodopsin II (sRII) were studied using the symmetry-adapted cluster …

Theoretical study of color control mechanism in retinal proteins. I. Role of the tryptophan residue, tyrosine residue and water molecule

Y Beppu, T Kakitani - Photochemistry and photobiology, 1994 - Wiley Online Library
We calculated the opsin shift due to the electrostatic interaction between tryptophan or
tyrosine residues and the chromophore by the perturbation method for various mutual …

Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study

K Fujimoto, J Hasegawa, S Hayashi, S Kato… - Chemical physics …, 2005 - Elsevier
The SAC-CI and QM/MM methods were applied to calculations of the absorption peaks of
the five retinal proteins, bovine rhodopsin (Rh), bacteriorhodopsin (bR) in BR, K, and KL …

The effect of protein environment on photoexcitation properties of retinal

VRI Kaila, R Send, D Sundholm - The Journal of Physical …, 2012 - ACS Publications
Retinal is the photon absorbing chromophore of rhodopsin and other visual pigments,
enabling the vertebrate vision process. The effects of the protein environment on the primary …

Mechanism of spectral tuning going from retinal in vacuo to bovine rhodopsin and its mutants: multireference ab initio quantum mechanics/molecular mechanics …

A Altun, S Yokoyama, K Morokuma - The Journal of Physical …, 2008 - ACS Publications
We have investigated photoabsorption spectra of bovine rhodopsin and its mutants (E122Q
and E113Q) by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations as …

Spectral tuning in visual pigments: an ONIOM (QM: MM) study on bovine rhodopsin and its mutants

A Altun, S Yokoyama, K Morokuma - The Journal of Physical …, 2008 - ACS Publications
We have investigated geometries and excitation energies of bovine rhodopsin and some of
its mutants by hybrid quantum mechanical/molecular mechanical (QM/MM) calculations in …

Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II

M Hoffmann, M Wanko, P Strodel… - Journal of the …, 2006 - ACS Publications
The mechanism of color tuning in the rhodopsin family of proteins has been studied by
comparing the optical properties of the light-driven proton pump bacteriorhodopsin (bR) and …

An opsin shift in rhodopsin: Retinal S0− S1 excitation in protein, in solution, and in the gas phase

K Bravaya, A Bochenkova, A Granovsky… - Journal of the …, 2007 - ACS Publications
We considered a series of model systems for treating the photoabsorption of the 11-cis
retinal chromophore in the protonated Schiff-base form in vacuum, solutions, and the protein …

Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins

M Wanko, M Hoffmann, J Frähmcke… - The Journal of …, 2008 - ACS Publications
The explicit treatment of polarization as a many-body interaction in condensed-phase
systems represents a current problem in empirical force-field development. Although a …

On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study

K Fujimoto, J Hasegawa, S Hayashi, H Nakatsuji - Chemical physics letters, 2006 - Elsevier
Color-tuning mechanism of Human-Blue pigment, visual color-receptor in the cone cells of
the eye, has been investigated. Based on a previous Homology-modeling structure and …