Non covalent biliproteins are found in a growing number of living
organisms and even in viruses, such as SARS-CoV-2. Unlike the well
described covalent biliproteins, such as the phytochromes, they present
a vast structural and functional diversity, and often with limited
experimental information. A very important tool (and sometimes the only
one available) to study these systems is the UV-Vis spectrum, which is
modulated both by conformational changes of the biliverdin chromophore
and specific interactions with the apoprotein. In this work we present a
theoretical study of the microscopic determinants of the UV-Vis spectrum
of these compounds through the use of hybrid QM(TD-DFT)/MM techniques
and molecular dynamics simulations. Comparing our results with existing
experimental data, we prove that it is possible to predict spectroscopic
properties, such as relative position and intensity ratio of main bands,
with affordable methods, and to provide a microscopic explanation of
them. This systematic information can be very useful for the study of
described biliproteins or for those yet unknown.
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