Electronic and vibrational circular dichroism of aromatic amino acids by density functional theory.

@article{Tanaka2006ElectronicAV,
  title={Electronic and vibrational circular dichroism of aromatic amino acids by density functional theory.},
  author={Takeyuki Tanaka and Takashi Kodama and Hayato E Morita and Takashi Ohno},
  journal={Chirality},
  year={2006},
  volume={18 8},
  pages={652-61}
}
Structures of model compounds mimicking aromatic amino acid residues in proteins are optimized by density functional theory (DFT), assuming that the main-chain conformation was a random coil. Excitation energies and dipole and rotational strengths for the optimized structures were calculated based on time-dependent DFT (TD-DFT). The electronic circular dichroism (ECD) bands of the models were significantly affected by side-chain conformations. Hydration models of the aromatic residues were also… CONTINUE READING

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