Computational spectroscopy, dynamics, and photochemistry of photosensory flavoproteins.
Extensive interest in photosensory proteins stimulated computational studies of flavins and flavoproteins in the past decade. This review is dedicated to the three central topics of these studies: calculations of flavin UV-visible and IR spectra, simulated dynamics of photoreceptor proteins, and flavin photochemistry. Accordingly, this chapter is divided into three parts; each part describes corresponding computational protocols, summarizes computational results, and discusses the emerging mechanistic picture.
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Jahnstraße 29, 69120, Heidelberg, Germany, tatjana.domratcheva@mpimfheidelberg.mpg.de.
Tatiana
T
Domratcheva
Anikó
A
Udvarhelyi
Abdul Rehaman Moughal
AR
Shahi
D001665:Binding Sites; D005415:Flavins / Q000737:chemistry / Q000378:metabolism; D005420:Flavoproteins / Q000737:chemistry* / Q000378:metabolism; D007700:Kinetics; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D010777:Photochemistry; D011485:Protein Binding; D054730:Protein Interaction Domains and Motifs; D013057:Spectrum Analysis / Q000379:methods
D005415:Flavins; D005420:Flavoproteins