Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

作者：Tagami Ayumu; Ishibashi Nobuhiro; Kato Dai ichiro; Taguchi Naoki; Mochizuki Yuji; Watanabe Hirofumi; Ito Mika; Tanaka Shigenori^*

来源：Chemical Physics Letters, 2009, 472(1-3): 118-123.

DOI：10.1016/j.cplett.2009.02.076

Bioluminescence spectra of firefly Luciola cruciata were theoretically analyzed on the basis of the fragment molecular orbital (FMO) method. The CIS(D) and PR-CIS(Ds) methods were employed for the calculations of emission energies of wild-type and mutant luciferase-oxyluciferin systems, and various multilayer FMO calculations were performed changing the sizes of the luciferase protein and of the chromophore to which the excited-state calculations were applied. We have thus reproduced the experimental emission energies of wild-type and mutant luciferase systems with good accuracy, which provides useful information concerning the roles of protein environment for the color tuning of the bioluminescence spectra of firefly.

• 出版日期2009-4-6