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

J Phys Chem B. 2009 Jan 29;113(4):1153-61. doi: 10.1021/jp808151c.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Anthozoa / chemistry
  • Color
  • Luminescent Proteins / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Proline / chemistry
  • Quantum Theory
  • Red Fluorescent Protein

Substances

  • Luminescent Proteins
  • fluorescent protein 583
  • Proline