title: TD-DFT/molecular mechanics study of the Photinus pyralis bioluminescence system.
abstract: 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-(-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 π-π stacking, and red/blue shifting hydrogen bonding. Subsequent molecular dynamics simulations further supported these conclusions.
authors.affiliation: Centro de Investigação em Química, Departamento de Química e Bioquímica, Universidade do Porto, Porto, Portugal.
authors.forename: Luís
authors.initials: L
authors.lastname: Pinto da Silva
authors.forename: Joaquim C G
authors.initials: JC
authors.lastname: Esteves da Silva
mesh_terms: D000818:Animals; D020134:Catalytic Domain; D048888:Fireflies / Q000201:enzymology*; D006860:Hydrogen Bonding; D007211:Indoles / Q000737:chemistry; D008024:Ligands; D049409:Luciferases, Firefly / Q000737:chemistry* / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D011719:Pyrazines / Q000737:chemistry
chemical_list: D007211:Indoles; D008024:Ligands; D011719:Pyrazines; C485197:luciferase, Photinus; C014730:oxyluciferin; D049409:Luciferases, Firefly