Phenylalanine gas phase and solvated models applied to skin NMF simulation by DFT calculations

摘要

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.