Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 6, Pages 2008-2013Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp2120059
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Funding
- Fundacao para a Ciencia e Tecnologia (FCT, Lisbon) [PTDC/QUI/71366/2006]
- FCT [SFRH\BD\76612\2011]
- Fundação para a Ciência e a Tecnologia [PTDC/QUI/71366/2006] Funding Source: FCT
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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.
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