Kieninger, Martina; Ventura, Oscar N.; Kottke, Tilman: Calculation of the Geometries and Infrared Spectra of the Stacked Cofactor Flavin Adenine Dinucleotide (FAD) as the Prerequisite for Studies of Light-Triggered [...]. In: Biomolecules. Jg.10 H. 4. 2020

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Materials and Methods
Results

MD Calculations to Obtain Starting Geometries of FAD in the Closed Geometry
DFT Studies on the Closed Complex FAD-Water and the Role of the Water Molecules in the FAD-Water Complex

The First “Water Clip”
The Second “Water Clip”
Water Molecules Surrounding Isoalloxazine at the C2, N3, C4, and N5 Positions
The Third “Water Clip”
Molecular Orbitals—HOMO/LUMO
Supramolecular Orbitals
Vibrational Spectra

Discussion
Conclusions
References

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