کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234096 | 1495262 | 2013 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Phenylalanine ab initio models for the simulation of skin natural moisturizing factor Phenylalanine ab initio models for the simulation of skin natural moisturizing factor](/preview/png/1234096.png)
In this study, we evaluated models that can be used to simulate amino acids in biological environments via density functional theory (DFT). The goal was to obtain realistic representations that combine computational economy and result quality when compared to experimental data. We increased the complexity of the models by using a model of an amino acid in a vacuum, followed by a water-solvated amino acid model. To consider pH variation, we simulated zwitterionic and nonionic amino acid configurations. The amino acid chosen for testing was phenylalanine, an aromatic amino acid present in high concentrations in the natural moisturizing factor of skin that plays a fundamental role in ultraviolet protection and vitiligo disease. To validate the models, vibrational modes and electronic properties were calculated and compared to experimental results.
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► Gas phase phenylalanine model.
► Solvated phenylalanine model.
► Vibrational modes: comparison of theoretical and experimental values.
► Calculation of electronic proprieties.
► Suggestion of model construction for electronic or vibrational studies.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 106, April 2013, Pages 73–79