螢火蟲螢光素研究論文於1991年發表，至今每年發表大約30-40篇以上；密度泛函理論計算於2003年加入這個領域，亦有逐年增加的趨勢。

本文利用TD-DFT密度泛函理論(time-dependent density functional theory)與軌域作用探討螢火蟲螢光素的放光波長變化，企圖找出螢火蟲螢光素在溶液中的六種結構1放光波長變化的原因。

依據螢火蟲螢光素結構，衍生的類似物近期研究論文頗多，但大多為實驗合成，增加其共軛系統使其扮演BRET(bioluminescence resonance energy transfer) donor，供應能量給QD(quantum-dot)2。本文以理論計算預測放光，自行設計可扮演BRET角色的螢火蟲螢光素，構形較簡單且放光能符合BRET所需要的放光波長範圍(480-520nm)。設計的放光物可作為BRET 應用領域的候選。

針對Promega公司廣告上提及5’F取代螢火蟲螢光素在低pH值環境下，放光比螢火蟲螢光素(luciferin)穩定，針對此實驗結果，利用軌域作用關係與質子親和力解釋。

The research efforts performed on the area of Firefly Luciferin (FL) can be manifested by 40-120 papers every year since 1991. Theoretical studies employing density functional theory (DFT) calculations have first been reported in 2003. Investigations of the chemical or biochemical photophysics of FL by quantum mechanical techniques are growing remarkably to date.

In this research, we have employed DFT/TD-DFT (time-dependent density functional theory) calculations to study luminescent properties of Firefly Luciferins. It is our immediate goal to get orbital-based explanations for the published luminescent energies covered by the six different structures of Oxyluciferin in solvents. This is accomplished by analysis of DFT wavefunctions.

Designing of new FL deivatives has also attracted numerous interests focused on synthetic work by expanding the conjugated system. These new FLs were used as BRET (bioluminescence resonance energy transfer) donors, which supplied energy to QD (quantum-dot). Based on the orbital interaction approach, we have then designed some promosing FL derivatives showing emitting lights in the desired blue-green region (λlum=480-520nm). Such emitters are expected to be promising candidates for applications in the BRET field.

Promega Company announced a useful product, 5’-fluoroluciferin, which emitted light more stable than the parent luciferin in the low pH environments. We have also accounted for this phenomenon in terms of orbital interactions and proton affinity.

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25. Valley,M.P. ;Hawkins,Erika M. ;Scurria,Mike A. ;James Unch, Troy Good, Dave Good, Laurent Bernad, Dieter H. Klaubert, and Keith V. Wood Promega Corporation, 2800 Woods Hollow Road, Madison, WI 53711-5399 USA
5’-Fluoroluciferin is a Novel Luciferin Analog that Improves Luciferase Reagent Technology
Ultra-Glo(Promega公司產品、台灣勁因科技公司),使用取代基F於Luc 5’位置
http://www.promega.com/resources/scientific_posters/posters/5-fluoroluciferin-is-a-novel-luciferin-analog-that-improves-luciferase-reagent-technology/
http://www.genelabs.com.tw/TI/GL%20Paper_001_20100419c.pdf