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TD-DFT/Molecular Mechanics Study of the Photinus pyralis Bioluminescence System

Title
TD-DFT/Molecular Mechanics Study of the Photinus pyralis Bioluminescence System
Type
Article in International Scientific Journal
Year
2012
Authors
da silva, lp
(Author)
Other
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da silva, jcge
(Author)
FCUP
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Journal
Vol. 116 No. 6
Pages: 2008-2013
ISSN: 1520-6106
Scientific classification
FOS: Natural sciences > Chemical sciences
Other information
Authenticus ID: P-002-D02
Abstract (EN): This is the first report of a computational study of the bioluminescence of ligand-bound Photinus pyralis luciferase. A time-dependent PBEO/molecular mechanics approach was used to study the interaction between excited-state oxyluciferin (Keto-(-1)) and. neighboring active site molecules. The results of these calculations demonstrated that the most important intermolecular interactions are: blue-shifting ionic interactions, red-shifting pi-pi stacking, and red/blue shifting hydrogen bonding. Subsequent molecular dynamics simulations further supported these conclusions.
Language: English
Type (Professor's evaluation): Scientific
Contact: jcsilva@fc.up.pt
No. of pages: 6
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