Fragment molecular orbital calculations on red fluorescent Proteins (DsRed and mFruits)

Naoki Taguchi, Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Kaori Fukuzawa, Takeshi Ishikawa, Minoru Sakurai, Shigenori Tanaka

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


We have performed a series of fragment molecular orbital (FMO) calculations for a family of red fluorescent proteins, DsRed and mFruits. The electronic transition energies were evaluated by the method of configuration interaction singles with perturbative doubles [CIS(D)] including higher-order corrections. The calculated values were in good agreement with the corresponding experimental peak values of spectra. Additionally, the chromophore environment was systematically analyzed in terms of the interaction energies between the pigment moiety and neighboring residues. It was theoretically revealed that the electrostatic interactions play a dominant role in the DsRed chromophore, whereas the color tunings in mFruits are controlled in a more delicate fashion.

Original languageEnglish
Pages (from-to)1153-1161
Number of pages9
JournalJournal of Physical Chemistry B
Issue number4
Publication statusPublished - 2009 Jan 29


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