BrainChildren Chemistry
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BrainChildren Chemistry
Accelerated Weathering
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1459. Assignment of the vibrational modes of the chromophores of iodopsin and bathoiodopsin: low-temperature fourier transform infrared spectroscopy of 13C- and 2H-labeled iodopsins
1720. Assignment of fingerprint vibrations in the resonance Raman spectra of rhodopsin, isorhodopsin, and bathorhodopsin: implications for chromophore structure and environment
478. Assignment of the Vibrational Modes of the Chromophores of Iodopsin and Bathoiodopsin: Low-Temperature Fourier Transform Infrared Spectroscopy of 13C- and 2H-Labeled Iodopsins
508. Photoisomerization Mechanism of 11-cis-Locked Artificial Retinal Chromophores: Acceleration and Primary Photoproduct Assignment
706. Vibrational Assignment of Torsional Normal Modes of Rhodopsin: Probing Excited-State Isomerization Dynamics along the Reactive C11:C12 Torsion Coordinate
938. Assignment of fingerprint vibrations in the resonance Raman spectra of rhodopsin, isorhodopsin, and bathorhodopsin: implications for chromophore structure and environment
999. Assignment and interpretation of hydrogen out-of-plane vibrations in the resonance Raman spectra of rhodopsin and bathorhodopsin
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Synthesis and Absolute Stereochemical Assignment of (-)-Galbulimima Alkaloid 13
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The Automatic Rhodopsin Modeling (ARM) protocol, has recently been proposed as a tool for the fast and parallel generation of basic hybrid quantum mechanics/mol. mechanics (QM/MM) models of wild-type and mutant rhodopsins. However, in its present version, the input prepn. requires a few hour long user's manipulation of the template protein structure which also impairs the reproducibility of the generated models. This limitation, which makes the model building semi-automatic rather than fully automatic, comprises four tasks: the definition of the retinal chromophore cavity, the assignment of the protonation states of the ionizable residues, the neutralization of the protein with external counter-ions and, finally, the congruous generation of single or multiple mutations. In this work, the authors show that the automation of the original ARM protocol can be extended to a level suitable for performing the above tasks without user's manipulation and with an input prepn. time of minutes. The new protocol, call