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

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• 作者：Lu铆s Pinto da Silva ; Joaquim C. G. Esteves da Silva
• 刊名：The Journal of Physical Chemistry B
• 出版年：2012
• 出版时间：February 16, 2012
• 年：2012
• 卷：116
• 期：6
• 页码：2008-2013
• 全文大小：209K
• 年卷期：v.116,no.6(February 16, 2012)
• ISSN：1520-5207

文摘

This is the first report of a computational study of the bioluminescence of ligand-bound Photinus pyralis luciferase. A time-dependent PBE0/molecular mechanics approach was used to study the interaction between excited-state oxyluciferin (Keto-(鈭?)) and neighboring active site molecules. The results of these calculations demonstrated that the most important intermolecular interactions are: blue-shifting ionic interactions, red-shifting 蟺鈥撓€ stacking, and red/blue shifting hydrogen bonding. Subsequent molecular dynamics simulations further supported these conclusions.