Fragment molecular orbital calculations on red fluorescent proteins (DsRed and mFruits).
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.
Taguchi
Naoki
N
Department of Chemistry and Research Center for Smart Molecules, Rikkyo University, Toshima-ku, Tokyo 171-8501, Japan.
Mochizuki
Yuji
Y
Nakano
Tatsuya
T
Amari
Shinji
S
Fukuzawa
Kaori
K
Ishikawa
Takeshi
T
Sakurai
Minoru
M
Tanaka
Shigenori
S
D000818:Animals; D037421:Anthozoa / Q000737:chemistry; D003116:Color; D008164:Luminescent Proteins / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011392:Proline / Q000737:chemistry; D011789:Quantum Theory; D000097573:Red Fluorescent Protein
D008164:Luminescent Proteins; D011392:Proline; D000097573:Red Fluorescent Protein; C413663:fluorescent protein 583