Fig. 5
From: Red-shifting mutation of light-driven sodium-pump rhodopsin
Excitation energy and conjugated structure of retinal chromophore computed by quantum mechanics/molecular mechanics (QM/MM) models. a Comparison between the computed and observed vertical excitation energies, ΔΕS1−S0 (kcal mol−1) of QM/MM models built with ARM protocol at CASPT2//CASSCF(12,12)/6-31G*/AMBER level of theory for KR2 wildtype (WT) (dark blue), P219G (pink), P219T (clear blue), S254A (green), and P219T/S254A (red) mutants. The error bars of the standard deviation are shown in black (see details in Supplementary Table 1). b Bond lengths and c chromophore dihedral angle differences of each mutant relative to KR2 WT at CASSCF(12,12)/6-31G*/AMBER level of theory
