Document Detail

Phenylalanine ab initio models for the simulation of skin natural moisturizing factor.
MedLine Citation:
PMID:  23376262     Owner:  NLM     Status:  Publisher    
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.
B G Carvalho; L J Raniero; A A Martin; P P Favero
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-5
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  106C     ISSN:  1873-3557     ISO Abbreviation:  Spectrochim Acta A Mol Biomol Spectrosc     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-2-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  73-79     Citation Subset:  -    
Copyright Information:
Copyright © 2013 Elsevier B.V. All rights reserved.
Institute of Research and Development, University of Vale Paraíba, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil. Electronic address:
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