Conformational Effects on the Circular Dichroism of Human Carbonic Anhydrase II: A Multilevel Computational Study
Figure 3
Calculated and experimental near-UV CD spectra of all tryptophan mutants of HCAII.
The experimental spectra are shown in black, the predicted spectra with the matrix method based on single structure are shown in blue; the predicted spectra with the matrix method based on the MD snapshots are shown in red; TDDFT calculations are shown in green.