Quantum/molecular mechanics study of firefly bioluminescence on luciferase oxidative conformation

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Luis Pinto da Silva (Author) Other; Joaquim C G E Esteves da Silva (Author) FCUP

Journal

Title: Chemical Physics Letters

Vol. 608

Pages: 45-49

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 13 Citations

Scopus - 15 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-009-M8X

DOI: 10.1016/j.cplett.2014.05.061

Abstract (EN): This is the first report of a computational study of the color tuning mechanism of firefly bioluminescence, using the oxidative conformation of luciferase. The results of these calculations demonstrated that the electrostatic field generated by luciferase is fundamental both for the emission shift and efficiency. Further calculations indicated that a shift in emission is achieved by modulating the energy, at different degrees, of the emissive and ground states. These differences in energy modulation will then lead to changes in the energy gap between the states.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5