QM/MM Investigation of the Spectroscopic Properties of the Fluorophore of Bacterial Luciferase.
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ABSTRACT:
SUBMITTER: Giuliani G
PROVIDER: S-EPMC9220819 | biostudies-literature | 2021 Feb
REPOSITORIES: biostudies-literature
Publications
QM/MM Investigation of the Spectroscopic Properties of the Fluorophore of Bacterial Luciferase.
Giuliani Germano G Melaccio Federico F Gozem Samer S Cappelli Andrea A Olivucci Massimo M
Journal of chemical theory and computation 20210115 2
We employ replica-exchange molecular dynamics (REMD) and a hybrid <i>ab initio</i> multiconfigurational quantum mechanics/molecular mechanics (QM/MM) approach to model the absorption and fluorescence properties of bacterial luciferin-luciferase. Specifically, we employ complete active space perturbation theory (CASPT2) and study the effect of active space, basis set, and IPEA shift on the computed energies. We discuss the effect of the protein environment on the fluorophore's excited-state poten ...[more]
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