Extended Data Fig. 8: Results of QM-MM calculations on rsKiiro.
From: Optical control of ultrafast structural dynamics in a fluorescent protein
a. Hydrogen bonding configuration in state A1 (yellow), A2 (cyan) and an overlap of the two configurations. b. QM subsystem used for QM-MM calculations, shown with balls and sticks. Red dashed lines represent distances, used to search for transition state between A1 and A2 conformations. c. Energy diagram for optimized structure of A1 and A2 conformations from QM-MM calculations. These calculations are described in section 12 of the supplementary materials.
