FG Modellierung biomolekularer Systeme

3 Items

Recent Submissions
Probing the Structure of [NiFeSe] Hydrogenase with QM/MM Computations

Moubarak, Samah ; Elghobashi-Meinhardt, Nadia Said ; Tombolelli, Daria ; Mroginski, Maria Andrea (2020-01-22)

The geometry and vibrational behavior of selenocysteine [NiFeSe] hydrogenase isolated from Desulfovibrio vulgaris Hildenborough have been investigated using a hybrid quantum mechanical (QM)/ molecular mechanical (MM) approach. Structural models have been built based on the three conformers identified in the recent crystal structure resolved at 1.3 Å from X-ray crystallography. In the models, a ...

Theoretical studies for the development of a better understanding of cofactor-structure and mechanistic properties of photoreceptors and metallo-enzymes with quantum chemical and molecular dynamical approaches

Belger, Dennis Heinz (2020)

In this work two phytochromes, namely Cyanobacterial phytochrome Cph1 and Agrobacterium tumefaciens phytochrome Agp2, as well as formate dehydrogenase of Rhodobacter Capsulatus (RcFDH), are investigated. Part III shows the development and its application of a new polarized force field (polff) for the chromophore-binding domain (CBD) of Cph1, derived by QM-computations of Mulliken charges. This ...

3D Structures of Plant Phytochrome A as Pr and Pfr From Solid-State NMR: Implications for Molecular Function

Song, Chen ; Mroginski, Maria Andrea ; Lang, Christina ; Kopycki, Jakub ; Gärtner, Wolfgang ; Matysik, Jörg ; Hughes, Jon (2018-04-24)

We present structural information for oat phyA3 in the far-red-light-absorbing (Pfr) signaling state, to our knowledge the first three-dimensional (3D) information for a plant phytochrome as Pfr. Solid-state magic-angle spinning (MAS) NMR was used to detect interatomic contacts in the complete photosensory module [residues 1–595, including the NTE (N-terminal extension), PAS (Per/Arnt/Sim), GAF...