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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Molecular dynamic simulations, GIAO-NMR and TD-DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N ,

Karinna Mendanha1, Richard Costa Prado1, Leonardo Bruno Assis Oliveira2

  • 1Instituto de Física, Universidade Federal de Goiás, Goiás, Brazil.

Journal of Computational Chemistry
|December 7, 2020
PubMed

Keywords:
GIAO-NMR-DFTTD-DFTmolecular dynamicspolypeptide

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