8 March 2013 Phenylalanine gas phase and solvated models applied to skin NMF simulation by DFT calculations
Author Affiliations +
In this paper, we studied the phenylalanine amino acid in different systems, it means, the amino acid with different solvent molecules as water, ammonia and urea, via density functional theory (DFT). These molecules are present in the natural moisturizing factor (NMF) of skin that is found in the stratum corneum. The aim of this study is improving the understanding of the environment role and its influences. Therefore, in this paper we analyzed the vibrational modes (and compared to FT-Raman and FT-IR experimental values) and electronic properties as the charge densities (HOMO and LUMO). We also verified the hydrophobic effect and the dependence of amino acid structure on the quantities of solvent.
© (2013) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
B. G. Carvalho, B. G. Carvalho, L. J. Raniero, L. J. Raniero, A. A. Martin, A. A. Martin, P. P Favero, P. P Favero, } "Phenylalanine gas phase and solvated models applied to skin NMF simulation by DFT calculations", Proc. SPIE 8565, Photonic Therapeutics and Diagnostics IX, 85650X (8 March 2013); doi: 10.1117/12.2004821; https://doi.org/10.1117/12.2004821


FT IR spectrum of grape seed oil and quantum models...
Proceedings of SPIE (April 26 2018)
Fullerenes and nanotubes: molecular dynamics study
Proceedings of SPIE (April 05 2004)
Computer design of tetrapeptide CCK-4 analogues
Proceedings of SPIE (August 08 2006)
Recent results in the development of a chemical way of...
Proceedings of SPIE (September 13 2002)
Surface stress of water adsorbed TiO2 surfaces
Proceedings of SPIE (August 31 2006)

Back to Top