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DDC: 540 × Has files: Yes × Publisher: Basel : MDPI × WGL Institute: MBI ×

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    Regulatory impact of the C-terminal tail on charge transfer pathways in drosophila cryptochrome
    (Basel : MDPI, 2020) Richter, Martin; Fingerhut, Benjamin P.
    Interconnected transcriptional and translational feedback loops are at the core of the molecular mechanism of the circadian clock. Such feedback loops are synchronized to external light entrainment by the blue light photoreceptor cryptochrome (CRY) that undergoes conformational changes upon light absorption by an unknown photoexcitation mechanism. Light-induced charge transfer (CT) reactions in Drosophila CRY (dCRY) are investigated by state-of-the-art simulations that reveal a complex, multi-redox site nature of CT dynamics on the microscopic level. The simulations consider redox-active chromophores of the tryptophan triad (Trp triad) and further account for pathways mediated by W314 and W422 residues proximate to the C-terminal tail (CTT), thus avoiding a pre-bias to specific W-mediated CT pathways. The conducted dissipative quantum dynamics simulations employ microscopically derived model Hamiltonians and display complex and ultrafast CT dynamics on the picosecond timescale, subtly balanced by the electrostatic environment of dCRY. In silicio point mutations provide a microscopic basis for rationalizing particular CT directionality and demonstrate the degree of electrostatic control realized by a discrete set of charged amino acid residues. The predicted participation of CT states in proximity to the CTT relates the directionality of CT reactions to the spatial vicinity of a linear interaction motif. The results stress the importance of CTT directional charge transfer in addition to charge transfer via the Trp triad and call for the use of full-length CRY models including the interactions of photolyase homology region (PHR) and CTT domains. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
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    Properties of LiGa0.5In0.5Se2: A Quaternary Chalcogenide Crystal for Nonlinear Optical Applications in the Mid-IR
    (Basel : MDPI, 2016) Isaenko, Ludmila; Yelisseyev, Alexander; Lobanov, Sergei; Vedenyapin, Vitaliy; Krinitsyn, Pavel; Petrov, Valentin
    LiGaSe2 (LGSe) and LiInSe2 (LISe) are wide band-gap nonlinear crystals transparent in the mid-IR spectral range. LiGa0.5In0.5Se2 (LGISe) is a new mixed crystal, a solid solution in the system LGSe–LISe, which exhibits the same orthorhombic structure (mm2) as the parent compounds in the same time being more technological with regard to the growth process. In comparison with LGSe and LISe its homogeneity range is broader in the phase diagram. About 10% of the Li ions in LGISe occupy octahedral positions (octapores) with coordination number of 3. The band-gap of LGISe is estimated to be 2.94 eV at room temperature and 3.04 eV at 80 K. The transparency at the 0-level extends from 0.47 to 13 µm. LGISe crystals exhibit luminescence in broad bands centered near 1.7 and 1.25 eV which is excited most effectively by band-to-band transition. From the measured principal refractive indices and the fitted Sellmeier equations second-harmonic generation from 1.75 to 11.8 μm (fundamental wavelength) is predicted. The nonlinear coefficients of LGISe have values between those of LGSe and LISe. 6LGISe crystals are considered promising also for detection of thermal neutrons.