Fig. 2: Computational modeling and experimental validation.
From: Simulation-guided engineering of split GFPs with efficient β-strand photodissociation
a Computational protocol for generating models used for predicting dissociation (dotted magenta) and isomerization (dotted blue) mechanisms, leading to point mutations resulting in experimentally observed faster photodissociation or lowered isomerization barriers. b The crystal structure from the PDB entry 6OFO, highlighting inter-strand hydrogen bonds. c Homology models including loops (yellow, red, purple) missing in the crystal structure. The internal helix (gray) onto which the chromophores were modeled is highlighted. d Structure of the anionic chromophore moiety (cis configuration), illustrating the two possible twisting dihedral angles ϕP and ϕI. Arrows illustrate clockwise rotation around the bonds. Dotted lines indicate capping atoms and neighboring residues. All protein images highlight the strands 7 (purple), 10 (green), and 11 (blue) for reference.
