In order to simulate the photoisomerization of the 9-cis Jumping Spider Isorhodopsin (JSiR-1) it is necessary to first simulate its light-absorption band. Here we report on the absorption band simulated using protein models constructed using the advanced Automatic Rhodopsin Modeling (a-ARM) program. A population of S0 models was created and the corresponding S0 to S1 transitions were determined for each member of the resulting population. The calculation resulted in a Gaussian plot showing that the wavelength of the absorption maximum of 560 nm (a violet color) that is consistent, but red-shifted, with respect the experimentally observed value.
Dr. Massimo Olivucci
First Advisor Department
Dr. Sankardas Roy
Second Advisor Department
Zoldak, Noah, "Computer Simulation of the Light Absorption band of the Jumping Spider Isorhodopsin" (2022). Honors Projects. 830.