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- W2788542815 abstract "In this work, novel computational approaches are developed for the quantitative calculation of optical properties of chromophores in biologic systems. To investigate the influence of interactions between a chromophore and its molecular environment (protein, membrane, solvent), different theoretical approaches, which describe the matter at different length- and timescales, in a multi-scale approach, which is tested on proteins of the rhodopsin family. In these proteins, acting as visual pigments or light-driven proton pumps in halobacteria, the optical absorbtion maximum of retinal is shifted over a wide spectral range.For the quantum mechanical (QM) description of the chromophore, appropriate approximations are found, which correctly describe its response (geometry, optical spectrum) to steric and electrostatic interactions. Here, shortcomings of time-dependent density functional theory and the role of static and dynamic correlation are analyzed.The conventional QM/MM scheme, which combines the QM description of the chromophore with a molecular-mechanical (MM) description of the environment, is extended to achieve a self-consistent mutual polarization of QM and MM fragments. For this purpose, an interacting atomic induced dipole model is implemented and assessed for application in polypeptides. This polarization model is integrated in a multi-state QM/MM scheme for the calculation of excitation energies, whichincorporates the instantaneous polarization response of the protein/solvent environment to the excitation-induced charge redistribution on the chromophore. Moreover, the effects of charge transfer and dispersive interactions on the optical spectrum is investigated, and simple tests are proposed to predict the relevance of these effects and make an optimal choice for the QM region in a particular system." @default.
- W2788542815 created "2018-03-06" @default.
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- W2788542815 date "2009-06-05" @default.
- W2788542815 modified "2023-09-24" @default.
- W2788542815 title "Optical Excitations in Biological Systems: Multiscale-Simulation Strategies and Applications to Rhodopsins" @default.
- W2788542815 doi "https://doi.org/10.24355/dbbs.084-200910091409-0" @default.
- W2788542815 hasPublicationYear "2009" @default.
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