A Multi-Scale–Multi-Stable Model for the Rhodopsin Photocycle
AbstractWe report a multi-scale simulation study of the photocycle of the rhodopsins. The quasi-atomistic representation (“united atoms” UA) of retinal is combined with a minimalist coarse grained (CG, one-bead-per amino acid) representation of the protein, in a hybrid UA/CG approach, which is the homolog of QM/MM, but at lower resolution. An accurate multi-stable parameterization of the model allows simulating each state and transition among them, and the combination of different scale representation allows addressing the entire photocycle. We test the model on bacterial rhodopsin, for which more experimental data are available, and then also report results for mammalian rhodopsins. In particular, the analysis of simulations reveals the spontaneous appearance of meta-stable states in quantitative agreement with experimental data. View Full-Text
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Tavanti, F.; Tozzini, V. A Multi-Scale–Multi-Stable Model for the Rhodopsin Photocycle. Molecules 2014, 19, 14961-14978.
Tavanti F, Tozzini V. A Multi-Scale–Multi-Stable Model for the Rhodopsin Photocycle. Molecules. 2014; 19(9):14961-14978.Chicago/Turabian Style
Tavanti, Francesco; Tozzini, Valentina. 2014. "A Multi-Scale–Multi-Stable Model for the Rhodopsin Photocycle." Molecules 19, no. 9: 14961-14978.