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TD-DFT Modeling of Electronic Spectra of Biliverdins in Different Environments
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  • Gonzalo Diaz Mirón,
  • Dar"o A. Estrin,
  • Sara Bari,
  • Mariano González Lebrero
Gonzalo Diaz Mirón
Consejo Nacional de Investigaciones Científicas y Técnicas

Corresponding Author:[email protected]

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Dar"o A. Estrin
Universidad de Buenos Aires Facultad de Ciencias Exactas y Naturales
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Sara Bari
Consejo Nacional de Investigaciones Cientificas y Tecnicas
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Mariano González Lebrero
Universidad de Buenos Aires Facultad de Ciencias Exactas y Naturales
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Abstract

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.

21 Apr 2022Submitted to International Journal of Quantum Chemistry
26 Apr 2022Submission Checks Completed
26 Apr 2022Assigned to Editor
23 May 2022Reviewer(s) Assigned
21 Jun 2022Review(s) Completed, Editorial Evaluation Pending
29 Jun 2022Editorial Decision: Revise Minor
05 Jul 20221st Revision Received
09 Jul 2022Submission Checks Completed
09 Jul 2022Assigned to Editor
09 Jul 2022Reviewer(s) Assigned
12 Jul 2022Review(s) Completed, Editorial Evaluation Pending
12 Jul 2022Editorial Decision: Accept
15 Nov 2022Published in International Journal of Quantum Chemistry volume 122 issue 22. 10.1002/qua.26987